REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ii1_1_D DATA FIRST_RESID 2 DATA SEQUENCE IRLSNENTIF FXDKENVPIA SCQSGDTVIF ETKDCFSDQI TNEEQALTSI DATA SEQUENCE DFNRVNPATG PLYVEGARRG DXLEIEILDI KVGKQGVXTA APGLGALGES DATA SEQUENCE LNSPTTKLFP IEGDDVVYST GLRLPLQPXI GVIGTAPPGE PINNGTPGPH DATA SEQUENCE GGNLDTKDIK PGTTVYLPVE VDGALLALGD LHAAXGDGEI LICGVEIAGT DATA SEQUENCE VTLKVNVKKE RXFPLPALKT DTHFXTIASA ETLDAAAVQA TKNXATFLAN DATA SEQUENCE RTALSIEEAG XLLSGAGDLY VSQIVNPLKT ARFSLALHYF EKLGVD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.059 176.117 -0.096 0.000 1.063 2 I CA 0.000 61.263 61.300 -0.061 0.000 1.566 2 I CB 0.000 37.962 38.000 -0.063 0.000 1.214 3 R N 6.044 126.480 120.500 -0.107 0.000 2.476 3 R HA 0.732 5.072 4.340 0.000 0.000 0.305 3 R C -2.072 174.134 176.300 -0.157 0.000 0.965 3 R CA -0.694 55.335 56.100 -0.119 0.000 0.867 3 R CB 1.515 31.775 30.300 -0.068 0.000 1.176 3 R HN 0.485 nan 8.270 nan 0.000 0.447 4 L N 3.126 124.208 121.223 -0.235 0.000 2.272 4 L HA 0.359 4.699 4.340 0.000 0.000 0.289 4 L C 0.290 177.079 176.870 -0.134 0.000 1.032 4 L CA 0.047 54.738 54.840 -0.249 0.000 0.810 4 L CB 1.689 43.451 42.059 -0.495 0.000 1.205 4 L HN 0.622 nan 8.230 nan 0.000 0.422 5 S N 1.749 117.398 115.700 -0.086 0.000 2.617 5 S HA 0.152 4.622 4.470 0.000 0.000 0.269 5 S C 1.060 175.643 174.600 -0.029 0.000 1.292 5 S CA -0.370 57.803 58.200 -0.045 0.000 1.010 5 S CB 0.600 63.779 63.200 -0.036 0.000 0.944 5 S HN 0.733 nan 8.310 nan 0.000 0.536 6 N N 1.845 120.538 118.700 -0.012 0.000 2.449 6 N HA 0.015 4.755 4.740 0.000 0.000 0.191 6 N C 0.644 176.148 175.510 -0.010 0.000 1.161 6 N CA 0.396 53.442 53.050 -0.006 0.000 0.863 6 N CB -0.253 38.237 38.487 0.004 0.000 0.980 6 N HN 0.785 nan 8.380 nan 0.000 0.458 7 E N -0.557 119.636 120.200 -0.012 0.000 2.400 7 E HA 0.086 4.436 4.350 0.000 0.000 0.195 7 E C -0.308 176.282 176.600 -0.018 0.000 1.012 7 E CA 0.091 56.487 56.400 -0.006 0.000 0.875 7 E CB 0.047 29.746 29.700 -0.001 0.000 0.859 7 E HN 0.323 nan 8.360 nan 0.000 0.498 8 N N 2.207 120.888 118.700 -0.031 0.000 3.105 8 N HA 0.054 4.794 4.740 0.000 0.000 0.256 8 N C -0.828 174.646 175.510 -0.060 0.000 1.174 8 N CA 0.195 53.222 53.050 -0.039 0.000 1.030 8 N CB 0.956 39.419 38.487 -0.041 0.000 1.305 8 N HN 0.058 nan 8.380 nan 0.000 0.509 9 T N -1.592 112.901 114.554 -0.102 0.000 2.893 9 T HA 0.772 5.122 4.350 0.000 0.000 0.291 9 T C 0.218 174.707 174.700 -0.353 0.000 1.028 9 T CA -0.908 61.067 62.100 -0.208 0.000 0.995 9 T CB 1.464 70.180 68.868 -0.254 0.000 1.051 9 T HN 0.231 nan 8.240 nan 0.000 0.470 10 I N -1.074 119.254 120.570 -0.402 0.000 2.846 10 I HA 0.686 4.856 4.170 0.000 0.000 0.307 10 I C -0.671 175.087 176.117 -0.599 0.000 1.053 10 I CA -1.504 59.570 61.300 -0.377 0.000 1.050 10 I CB 1.823 39.773 38.000 -0.083 0.000 1.239 10 I HN 0.544 nan 8.210 nan 0.000 0.439 11 F N 1.628 121.636 119.950 0.095 0.000 2.724 11 F HA 0.453 4.980 4.527 0.000 0.000 0.306 11 F C -0.001 175.641 175.800 -0.263 0.000 1.100 11 F CA -0.161 57.811 58.000 -0.047 0.000 1.255 11 F CB 0.276 39.273 39.000 -0.005 0.000 1.072 11 F HN 0.276 nan 8.300 nan 0.000 0.589 15 K N 1.816 122.222 120.400 0.010 0.000 2.360 15 K HA -0.063 4.257 4.320 0.000 0.000 0.201 15 K C 0.533 177.148 176.600 0.026 0.000 1.046 15 K CA 0.996 57.291 56.287 0.015 0.000 0.945 15 K CB 0.288 32.791 32.500 0.005 0.000 0.750 15 K HN 0.163 nan 8.250 nan 0.000 0.464 16 E N 1.052 121.263 120.200 0.019 0.000 2.479 16 E HA 0.073 4.423 4.350 0.000 0.000 0.193 16 E C -0.348 176.269 176.600 0.027 0.000 1.049 16 E CA -0.027 56.385 56.400 0.020 0.000 0.870 16 E CB -0.096 29.605 29.700 0.003 0.000 0.944 16 E HN 0.304 nan 8.360 nan 0.000 0.492 17 N N 1.280 120.002 118.700 0.037 0.000 2.483 17 N HA 0.008 4.749 4.740 0.000 0.000 0.264 17 N C -0.214 175.326 175.510 0.050 0.000 1.197 17 N CA 0.120 53.196 53.050 0.043 0.000 0.927 17 N CB 1.167 39.685 38.487 0.052 0.000 1.065 17 N HN -0.172 nan 8.380 nan 0.000 0.461 18 V N 5.180 125.118 119.914 0.041 0.000 2.508 18 V HA 0.129 4.249 4.120 0.000 0.000 0.281 18 V C -1.691 174.432 176.094 0.049 0.000 1.041 18 V CA -1.248 61.076 62.300 0.041 0.000 1.016 18 V CB 0.610 32.447 31.823 0.023 0.000 0.984 18 V HN 0.574 nan 8.190 nan 0.000 0.478 19 P HA 0.086 nan 4.420 nan 0.000 0.265 19 P C 0.832 178.153 177.300 0.034 0.000 1.193 19 P CA 0.135 63.284 63.100 0.083 0.000 0.765 19 P CB 0.547 32.339 31.700 0.152 0.000 0.823 20 I N -0.076 120.504 120.570 0.017 0.000 3.030 20 I HA 0.387 4.557 4.170 0.000 0.000 0.270 20 I C 0.571 176.670 176.117 -0.030 0.000 1.211 20 I CA 0.281 61.572 61.300 -0.015 0.000 1.479 20 I CB 0.118 38.099 38.000 -0.032 0.000 1.105 20 I HN 0.225 nan 8.210 nan 0.000 0.447 21 A N 0.648 123.456 122.820 -0.020 0.000 2.610 21 A HA 0.753 5.073 4.320 0.000 0.000 0.291 21 A C -0.681 176.916 177.584 0.022 0.000 1.086 21 A CA -0.081 51.938 52.037 -0.030 0.000 0.677 21 A CB 1.154 20.100 19.000 -0.090 0.000 1.278 21 A HN 0.322 nan 8.150 nan 0.000 0.414 22 S N -0.886 114.827 115.700 0.021 0.000 2.599 22 S HA 0.851 5.321 4.470 0.000 0.000 0.294 22 S C -0.146 174.482 174.600 0.046 0.000 1.094 22 S CA -0.166 58.081 58.200 0.077 0.000 0.931 22 S CB 0.896 64.136 63.200 0.066 0.000 1.093 22 S HN 2.389 nan 8.310 nan 0.000 0.488 23 C N 0.382 119.728 119.300 0.077 0.000 3.236 23 C HA 0.796 5.256 4.460 0.000 0.000 0.312 23 C C -1.097 173.934 174.990 0.067 0.000 1.374 23 C CA -0.748 58.300 59.018 0.051 0.000 1.455 23 C CB 1.048 28.811 27.740 0.038 0.000 1.834 23 C HN 0.876 nan 8.230 nan 0.000 0.460 24 Q N 1.222 121.049 119.800 0.047 0.000 2.193 24 Q HA 0.436 4.776 4.340 0.000 0.000 0.246 24 Q C 0.189 176.213 176.000 0.040 0.000 0.959 24 Q CA -0.003 55.827 55.803 0.045 0.000 0.904 24 Q CB 1.622 30.379 28.738 0.032 0.000 1.238 24 Q HN 0.936 nan 8.270 nan 0.000 0.469 25 S N -0.565 115.156 115.700 0.036 0.000 2.549 25 S HA 0.326 4.796 4.470 0.000 0.000 0.286 25 S C 1.031 175.647 174.600 0.027 0.000 1.314 25 S CA 1.076 59.294 58.200 0.029 0.000 1.062 25 S CB -0.209 63.006 63.200 0.025 0.000 0.865 25 S HN 0.827 nan 8.310 nan 0.000 0.498 26 G N 3.856 112.672 108.800 0.026 0.000 2.195 26 G HA2 -0.186 3.774 3.960 0.000 0.000 0.246 26 G HA3 -0.186 3.774 3.960 0.000 0.000 0.246 26 G C -0.209 174.705 174.900 0.023 0.000 0.984 26 G CA 0.149 45.263 45.100 0.023 0.000 0.633 26 G HN 0.714 nan 8.290 nan 0.000 0.525 27 D N 1.185 121.601 120.400 0.026 0.000 2.372 27 D HA 0.512 5.153 4.640 0.000 0.000 0.243 27 D C 0.563 176.881 176.300 0.030 0.000 1.121 27 D CA 0.619 54.633 54.000 0.024 0.000 0.898 27 D CB 0.995 41.809 40.800 0.024 0.000 1.202 27 D HN 0.080 nan 8.370 nan 0.000 0.428 28 T N 1.017 115.586 114.554 0.025 0.000 2.837 28 T HA 0.480 4.830 4.350 0.000 0.000 0.285 28 T C -0.155 174.564 174.700 0.031 0.000 0.984 28 T CA -0.541 61.578 62.100 0.032 0.000 1.049 28 T CB 1.027 69.909 68.868 0.023 0.000 0.947 28 T HN -0.018 nan 8.240 nan 0.000 0.472 29 V N 4.364 124.315 119.914 0.061 0.000 2.709 29 V HA 0.507 4.627 4.120 0.000 0.000 0.308 29 V C -0.414 175.731 176.094 0.084 0.000 1.062 29 V CA -0.896 61.423 62.300 0.032 0.000 0.901 29 V CB 2.037 33.879 31.823 0.031 0.000 1.003 29 V HN 0.792 nan 8.190 nan 0.000 0.425 30 I N 4.165 124.728 120.570 -0.012 0.000 2.336 30 I HA 0.463 4.633 4.170 0.000 0.000 0.292 30 I C -1.128 174.968 176.117 -0.035 0.000 0.991 30 I CA -0.178 61.148 61.300 0.043 0.000 1.227 30 I CB 1.288 39.291 38.000 0.006 0.000 1.366 30 I HN 0.422 nan 8.210 nan 0.000 0.466 31 F N 4.443 124.376 119.950 -0.028 0.000 2.402 31 F HA 0.367 4.894 4.527 0.000 0.000 0.355 31 F C 0.392 176.172 175.800 -0.034 0.000 1.123 31 F CA -0.657 57.323 58.000 -0.033 0.000 1.021 31 F CB 1.119 40.094 39.000 -0.042 0.000 1.160 31 F HN 0.395 nan 8.300 nan 0.000 0.451 32 E N 1.617 121.872 120.200 0.091 0.000 2.249 32 E HA 0.461 4.811 4.350 0.000 0.000 0.280 32 E C -0.211 176.421 176.600 0.054 0.000 1.016 32 E CA -0.533 55.900 56.400 0.055 0.000 0.830 32 E CB 1.303 31.014 29.700 0.018 0.000 1.081 32 E HN 0.589 nan 8.360 nan 0.000 0.395 33 T N -0.071 114.503 114.554 0.033 0.000 2.916 33 T HA 0.483 4.833 4.350 0.000 0.000 0.292 33 T C -0.214 174.487 174.700 0.001 0.000 1.055 33 T CA -1.165 60.943 62.100 0.012 0.000 1.009 33 T CB 1.550 70.412 68.868 -0.010 0.000 1.118 33 T HN 0.181 nan 8.240 nan 0.000 0.497 34 K N 1.043 121.438 120.400 -0.007 0.000 2.109 34 K HA 0.438 4.758 4.320 0.000 0.000 0.243 34 K C 0.067 176.656 176.600 -0.019 0.000 1.006 34 K CA -0.921 55.367 56.287 0.003 0.000 0.917 34 K CB 0.493 33.004 32.500 0.018 0.000 1.081 34 K HN 0.864 nan 8.250 nan 0.000 0.468 35 D N -0.717 119.680 120.400 -0.005 0.000 2.384 35 D HA -0.068 4.572 4.640 0.000 0.000 0.244 35 D C 1.054 177.269 176.300 -0.141 0.000 1.251 35 D CA -0.602 53.366 54.000 -0.053 0.000 0.961 35 D CB 0.344 41.152 40.800 0.014 0.000 1.116 35 D HN 0.671 nan 8.370 nan 0.000 0.484 36 C N -1.608 117.487 119.300 -0.341 0.000 2.491 36 C HA 0.181 4.641 4.460 0.000 0.000 0.277 36 C C 1.622 176.315 174.990 -0.494 0.000 1.455 36 C CA -0.619 58.148 59.018 -0.420 0.000 1.758 36 C CB -1.805 25.648 27.740 -0.479 0.000 1.745 36 C HN 0.446 nan 8.230 nan 0.000 0.558 37 F N 1.478 121.402 119.950 -0.044 0.000 2.664 37 F HA 0.304 4.831 4.527 0.000 0.000 0.301 37 F C 1.526 177.299 175.800 -0.045 0.000 1.126 37 F CA -0.063 57.883 58.000 -0.090 0.000 1.373 37 F CB -1.197 37.756 39.000 -0.078 0.000 1.042 37 F HN 0.147 nan 8.300 nan 0.000 0.535 38 S N 1.108 116.858 115.700 0.083 0.000 3.521 38 S HA -0.264 4.206 4.470 0.000 0.000 0.362 38 S C 0.058 174.721 174.600 0.104 0.000 1.044 38 S CA 0.831 59.090 58.200 0.098 0.000 1.091 38 S CB -1.403 61.876 63.200 0.132 0.000 0.908 38 S HN 0.689 nan 8.310 nan 0.000 0.473 39 D N -1.246 119.231 120.400 0.128 0.000 2.945 39 D HA -0.206 4.434 4.640 0.000 0.000 0.225 39 D C 0.877 177.237 176.300 0.100 0.000 1.158 39 D CA 1.484 55.555 54.000 0.118 0.000 0.805 39 D CB -1.296 39.550 40.800 0.077 0.000 1.098 39 D HN 0.762 nan 8.370 nan 0.000 0.426 40 Q N -0.472 119.395 119.800 0.112 0.000 2.245 40 Q HA 0.100 4.440 4.340 0.000 0.000 0.201 40 Q C 1.045 177.051 176.000 0.010 0.000 0.955 40 Q CA 0.665 56.500 55.803 0.053 0.000 0.870 40 Q CB 0.490 29.252 28.738 0.040 0.000 0.945 40 Q HN 0.484 nan 8.270 nan 0.000 0.461 41 I N 1.612 122.176 120.570 -0.010 0.000 2.301 41 I HA 0.053 4.223 4.170 0.000 0.000 0.292 41 I C 0.535 176.640 176.117 -0.019 0.000 1.046 41 I CA 0.014 61.263 61.300 -0.085 0.000 1.282 41 I CB 1.215 39.048 38.000 -0.280 0.000 1.409 41 I HN 0.092 nan 8.210 nan 0.000 0.484 42 T N 0.848 115.392 114.554 -0.016 0.000 3.058 42 T HA 0.235 4.585 4.350 0.000 0.000 0.278 42 T C 0.009 174.703 174.700 -0.010 0.000 0.974 42 T CA -0.474 61.627 62.100 0.002 0.000 0.893 42 T CB -0.345 68.529 68.868 0.010 0.000 1.138 42 T HN 0.674 nan 8.240 nan 0.000 0.529 43 N N -0.443 118.241 118.700 -0.027 0.000 2.610 43 N HA 0.351 5.091 4.740 0.000 0.000 0.264 43 N C -0.082 175.400 175.510 -0.047 0.000 1.348 43 N CA -0.978 52.052 53.050 -0.033 0.000 0.819 43 N CB 1.073 39.544 38.487 -0.028 0.000 1.521 43 N HN -0.053 nan 8.380 nan 0.000 0.497 44 E N -0.782 119.387 120.200 -0.052 0.000 2.481 44 E HA 0.004 4.354 4.350 0.000 0.000 0.195 44 E C -0.084 176.483 176.600 -0.055 0.000 1.047 44 E CA 0.495 56.857 56.400 -0.063 0.000 0.867 44 E CB 0.155 29.806 29.700 -0.082 0.000 0.858 44 E HN 0.537 nan 8.360 nan 0.000 0.513 45 E N 0.945 121.118 120.200 -0.046 0.000 2.451 45 E HA 0.041 4.391 4.350 0.000 0.000 0.194 45 E C -0.224 176.354 176.600 -0.036 0.000 1.027 45 E CA 0.038 56.416 56.400 -0.038 0.000 0.914 45 E CB 0.423 30.104 29.700 -0.032 0.000 1.054 45 E HN 0.208 nan 8.360 nan 0.000 0.461 46 Q N 0.889 120.662 119.800 -0.044 0.000 2.347 46 Q HA 0.504 4.844 4.340 0.000 0.000 0.262 46 Q C -0.902 175.063 176.000 -0.059 0.000 0.980 46 Q CA -0.418 55.357 55.803 -0.046 0.000 0.867 46 Q CB 1.300 30.007 28.738 -0.051 0.000 1.242 46 Q HN 0.058 nan 8.270 nan 0.000 0.453 47 A N 3.240 126.035 122.820 -0.042 0.000 2.304 47 A HA 0.170 4.490 4.320 0.000 0.000 0.271 47 A C 0.635 178.195 177.584 -0.040 0.000 1.091 47 A CA -0.525 51.490 52.037 -0.037 0.000 0.812 47 A CB 0.475 19.465 19.000 -0.016 0.000 1.056 47 A HN 0.954 nan 8.150 nan 0.000 0.489 48 L N 1.948 123.152 121.223 -0.031 0.000 2.042 48 L HA -0.138 4.202 4.340 0.000 0.000 0.210 48 L C 2.478 179.436 176.870 0.148 0.000 1.076 48 L CA 3.169 58.016 54.840 0.011 0.000 0.749 48 L CB -1.054 41.047 42.059 0.071 0.000 0.893 48 L HN 0.864 nan 8.230 nan 0.000 0.432 49 T N -3.296 111.317 114.554 0.098 0.000 3.098 49 T HA -0.109 4.241 4.350 0.000 0.000 0.266 49 T C 1.863 176.615 174.700 0.087 0.000 1.145 49 T CA 0.989 63.141 62.100 0.087 0.000 1.092 49 T CB -0.922 67.953 68.868 0.012 0.000 0.908 49 T HN 0.583 nan 8.240 nan 0.000 0.526 50 S N 1.619 117.355 115.700 0.061 0.000 2.496 50 S HA 0.150 4.620 4.470 0.000 0.000 0.224 50 S C 0.997 175.629 174.600 0.054 0.000 0.996 50 S CA -0.440 57.784 58.200 0.040 0.000 0.927 50 S CB -0.885 62.320 63.200 0.008 0.000 0.774 50 S HN 0.827 nan 8.310 nan 0.000 0.524 51 I N -0.487 120.130 120.570 0.079 0.000 2.970 51 I HA 0.490 4.660 4.170 0.000 0.000 0.310 51 I C -0.274 175.909 176.117 0.110 0.000 1.010 51 I CA -0.824 60.509 61.300 0.056 0.000 1.228 51 I CB 0.385 38.377 38.000 -0.012 0.000 1.433 51 I HN -0.168 nan 8.210 nan 0.000 0.573 52 D N 2.463 122.893 120.400 0.051 0.000 2.359 52 D HA 0.113 4.753 4.640 0.000 0.000 0.250 52 D C 0.358 176.673 176.300 0.024 0.000 1.264 52 D CA 0.028 54.060 54.000 0.054 0.000 0.911 52 D CB 0.080 40.886 40.800 0.010 0.000 1.056 52 D HN 0.505 nan 8.370 nan 0.000 0.499 53 F N 2.465 122.407 119.950 -0.014 0.000 2.641 53 F HA -0.054 4.473 4.527 0.000 0.000 0.298 53 F C 1.903 177.655 175.800 -0.079 0.000 1.146 53 F CA 0.389 58.378 58.000 -0.017 0.000 1.464 53 F CB 0.010 39.009 39.000 -0.000 0.000 1.101 53 F HN 0.412 nan 8.300 nan 0.000 0.585 54 N N 0.251 118.943 118.700 -0.014 0.000 2.520 54 N HA -0.075 4.665 4.740 0.000 0.000 0.185 54 N C 0.957 176.163 175.510 -0.506 0.000 1.068 54 N CA 0.778 53.720 53.050 -0.180 0.000 0.911 54 N CB -0.114 38.292 38.487 -0.134 0.000 0.961 54 N HN 0.346 nan 8.380 nan 0.000 0.446 55 R N 0.460 120.723 120.500 -0.394 0.000 2.629 55 R HA 0.162 4.502 4.340 0.000 0.000 0.386 55 R C -0.077 176.149 176.300 -0.122 0.000 1.071 55 R CA -0.174 55.669 56.100 -0.428 0.000 1.104 55 R CB 0.813 31.033 30.300 -0.133 0.000 1.370 55 R HN -0.035 nan 8.270 nan 0.000 0.574 56 V N -1.552 118.244 119.914 -0.197 0.000 2.785 56 V HA 0.312 4.432 4.120 0.000 0.000 0.300 56 V C 0.130 176.235 176.094 0.019 0.000 1.062 56 V CA -0.692 61.521 62.300 -0.145 0.000 1.029 56 V CB 1.060 32.679 31.823 -0.339 0.000 1.024 56 V HN 0.543 nan 8.190 nan 0.000 0.477 57 N N 0.912 119.602 118.700 -0.017 0.000 2.727 57 N HA -0.106 4.634 4.740 0.000 0.000 0.251 57 N C -2.652 172.911 175.510 0.088 0.000 1.040 57 N CA 0.597 53.647 53.050 -0.001 0.000 0.712 57 N CB -1.021 37.450 38.487 -0.027 0.000 0.912 57 N HN 0.852 nan 8.380 nan 0.000 0.545 58 P HA 0.269 nan 4.420 nan 0.000 0.281 58 P C -0.839 176.365 177.300 -0.160 0.000 1.252 58 P CA -0.025 62.981 63.100 -0.157 0.000 0.778 58 P CB 1.333 32.981 31.700 -0.087 0.000 0.895 59 A N 3.324 126.021 122.820 -0.205 0.000 2.330 59 A HA 0.565 4.885 4.320 0.000 0.000 0.327 59 A C 0.156 177.690 177.584 -0.083 0.000 1.155 59 A CA -0.466 51.502 52.037 -0.116 0.000 0.803 59 A CB 0.446 19.395 19.000 -0.085 0.000 1.208 59 A HN 0.438 nan 8.150 nan 0.000 0.477 60 T N 1.686 116.247 114.554 0.010 0.000 2.832 60 T HA 0.610 4.960 4.350 0.000 0.000 0.296 60 T C 0.656 175.470 174.700 0.189 0.000 0.968 60 T CA 1.055 63.207 62.100 0.087 0.000 1.107 60 T CB 0.770 69.733 68.868 0.158 0.000 0.916 60 T HN 1.919 nan 8.240 nan 0.000 0.517 61 G N 4.379 113.230 108.800 0.085 0.000 2.325 61 G HA2 0.195 4.155 3.960 0.000 0.000 0.285 61 G HA3 0.195 4.155 3.960 0.000 0.000 0.285 61 G C -3.379 171.542 174.900 0.036 0.000 1.303 61 G CA -1.122 44.035 45.100 0.094 0.000 0.970 61 G HN 0.568 nan 8.290 nan 0.000 0.490 62 P HA 0.539 nan 4.420 nan 0.000 0.286 62 P C -0.583 176.769 177.300 0.086 0.000 1.261 62 P CA -0.575 62.579 63.100 0.089 0.000 0.821 62 P CB 1.694 33.439 31.700 0.075 0.000 1.013 63 L N 3.941 125.236 121.223 0.120 0.000 2.319 63 L HA 0.294 4.634 4.340 0.000 0.000 0.280 63 L C -0.740 176.196 176.870 0.111 0.000 1.099 63 L CA -0.646 54.254 54.840 0.099 0.000 0.828 63 L CB -0.329 41.816 42.059 0.143 0.000 1.150 63 L HN 0.248 nan 8.230 nan 0.000 0.442 64 Y N 5.043 125.354 120.300 0.018 0.000 2.452 64 Y HA 0.407 4.957 4.550 0.000 0.000 0.348 64 Y C -0.400 175.511 175.900 0.019 0.000 0.985 64 Y CA -0.343 57.768 58.100 0.018 0.000 1.214 64 Y CB 0.806 39.270 38.460 0.007 0.000 1.136 64 Y HN 0.379 nan 8.280 nan 0.000 0.523 65 V N 7.152 127.026 119.914 -0.065 0.000 2.339 65 V HA 0.127 4.247 4.120 0.000 0.000 0.261 65 V C -0.005 176.117 176.094 0.047 0.000 1.058 65 V CA -0.770 61.539 62.300 0.016 0.000 0.897 65 V CB 0.325 32.133 31.823 -0.025 0.000 1.052 65 V HN 0.693 nan 8.190 nan 0.000 0.480 66 E N 3.358 123.683 120.200 0.209 0.000 2.384 66 E HA 0.389 4.739 4.350 0.000 0.000 0.266 66 E C 1.241 177.909 176.600 0.113 0.000 1.012 66 E CA 0.751 57.295 56.400 0.241 0.000 0.901 66 E CB 0.891 30.702 29.700 0.185 0.000 0.967 66 E HN 0.954 nan 8.360 nan 0.000 0.435 67 G N 1.983 110.846 108.800 0.105 0.000 2.213 67 G HA2 -0.277 3.684 3.960 0.000 0.000 0.236 67 G HA3 -0.277 3.684 3.960 0.000 0.000 0.236 67 G C 0.274 175.187 174.900 0.022 0.000 0.991 67 G CA -0.121 45.012 45.100 0.054 0.000 0.629 67 G HN 0.765 nan 8.290 nan 0.000 0.517 68 A N 1.063 123.880 122.820 -0.006 0.000 2.354 68 A HA 0.773 5.093 4.320 0.000 0.000 0.281 68 A C 0.564 178.117 177.584 -0.052 0.000 1.174 68 A CA 0.035 52.043 52.037 -0.048 0.000 0.828 68 A CB 0.441 19.381 19.000 -0.100 0.000 1.099 68 A HN 0.347 nan 8.150 nan 0.000 0.516 69 R N 1.400 121.881 120.500 -0.031 0.000 2.854 69 R HA 0.389 4.730 4.340 0.000 0.000 0.271 69 R C -0.040 176.245 176.300 -0.024 0.000 0.994 69 R CA -1.091 54.998 56.100 -0.019 0.000 0.945 69 R CB 1.085 31.385 30.300 0.000 0.000 1.194 69 R HN 0.920 nan 8.270 nan 0.000 0.476 70 R N 0.121 120.611 120.500 -0.017 0.000 2.538 70 R HA -0.064 4.276 4.340 0.000 0.000 0.273 70 R C 0.748 177.039 176.300 -0.015 0.000 0.967 70 R CA 2.153 58.245 56.100 -0.015 0.000 1.101 70 R CB -0.100 30.196 30.300 -0.006 0.000 0.908 70 R HN 0.894 nan 8.270 nan 0.000 0.411 71 G N 2.745 111.535 108.800 -0.018 0.000 2.241 71 G HA2 -0.254 3.706 3.960 0.000 0.000 0.244 71 G HA3 -0.254 3.706 3.960 0.000 0.000 0.244 71 G C -0.154 174.725 174.900 -0.035 0.000 0.998 71 G CA 0.327 45.413 45.100 -0.023 0.000 0.621 71 G HN 0.675 nan 8.290 nan 0.000 0.519 75 E N 3.473 123.709 120.200 0.060 0.000 2.114 75 E HA 0.583 4.933 4.350 0.000 0.000 0.266 75 E C -1.470 175.076 176.600 -0.091 0.000 0.896 75 E CA -0.542 55.857 56.400 -0.003 0.000 0.750 75 E CB 1.214 30.997 29.700 0.137 0.000 1.121 75 E HN 0.467 nan 8.360 nan 0.000 0.413 76 I N 4.192 124.648 120.570 -0.190 0.000 2.382 76 I HA 0.201 4.371 4.170 0.000 0.000 0.285 76 I C -0.074 175.947 176.117 -0.160 0.000 1.007 76 I CA -0.522 60.695 61.300 -0.139 0.000 1.142 76 I CB 1.594 39.511 38.000 -0.138 0.000 1.289 76 I HN 0.508 nan 8.210 nan 0.000 0.453 77 E N 6.892 127.033 120.200 -0.099 0.000 2.167 77 E HA 0.282 4.632 4.350 0.000 0.000 0.284 77 E C -0.655 175.906 176.600 -0.066 0.000 1.016 77 E CA -0.732 55.619 56.400 -0.081 0.000 0.817 77 E CB 0.852 30.526 29.700 -0.043 0.000 1.080 77 E HN 0.394 nan 8.360 nan 0.000 0.397 78 I N 7.439 127.963 120.570 -0.077 0.000 2.294 78 I HA 0.004 4.174 4.170 0.000 0.000 0.295 78 I C 1.036 177.128 176.117 -0.041 0.000 1.098 78 I CA 0.286 61.547 61.300 -0.067 0.000 1.277 78 I CB 0.242 38.191 38.000 -0.085 0.000 1.434 78 I HN 0.783 nan 8.210 nan 0.000 0.498 79 L N 3.771 124.980 121.223 -0.024 0.000 2.127 79 L HA 0.088 4.428 4.340 0.000 0.000 0.203 79 L C 0.364 177.228 176.870 -0.011 0.000 1.080 79 L CA 1.048 55.881 54.840 -0.012 0.000 0.768 79 L CB -0.041 42.017 42.059 -0.001 0.000 0.924 79 L HN 0.543 nan 8.230 nan 0.000 0.444 80 D N -1.568 118.825 120.400 -0.011 0.000 2.717 80 D HA 0.487 5.127 4.640 0.000 0.000 0.223 80 D C -1.350 174.942 176.300 -0.014 0.000 1.240 80 D CA -0.369 53.625 54.000 -0.010 0.000 0.801 80 D CB 2.013 42.812 40.800 -0.001 0.000 1.556 80 D HN -0.112 nan 8.370 nan 0.000 0.462 81 I N 2.328 122.887 120.570 -0.017 0.000 2.468 81 I HA 0.335 4.505 4.170 0.000 0.000 0.285 81 I C -0.372 175.739 176.117 -0.010 0.000 1.039 81 I CA -0.845 60.443 61.300 -0.019 0.000 1.074 81 I CB 1.662 39.640 38.000 -0.037 0.000 1.228 81 I HN -0.054 nan 8.210 nan 0.000 0.436 82 K N 6.091 126.490 120.400 -0.002 0.000 2.235 82 K HA 0.564 4.884 4.320 0.000 0.000 0.266 82 K C -0.441 176.162 176.600 0.004 0.000 0.980 82 K CA -0.541 55.747 56.287 0.003 0.000 0.849 82 K CB 2.819 35.323 32.500 0.007 0.000 1.098 82 K HN 0.524 nan 8.250 nan 0.000 0.445 83 V N -0.396 119.522 119.914 0.007 0.000 2.973 83 V HA 0.700 4.820 4.120 0.000 0.000 0.314 83 V C 0.726 176.832 176.094 0.019 0.000 1.066 83 V CA -0.643 61.664 62.300 0.011 0.000 1.021 83 V CB 1.251 33.082 31.823 0.014 0.000 1.076 83 V HN 0.763 nan 8.190 nan 0.000 0.462 84 G N 0.635 109.450 108.800 0.024 0.000 2.525 84 G HA2 0.459 4.419 3.960 0.000 0.000 0.276 84 G HA3 0.459 4.419 3.960 0.000 0.000 0.276 84 G C 0.764 175.686 174.900 0.036 0.000 1.388 84 G CA -0.016 45.102 45.100 0.030 0.000 1.050 84 G HN 1.405 nan 8.290 nan 0.000 0.520 85 K N -1.567 118.857 120.400 0.039 0.000 2.379 85 K HA 0.329 4.649 4.320 0.000 0.000 0.194 85 K C 1.061 177.694 176.600 0.056 0.000 1.031 85 K CA 1.206 57.517 56.287 0.041 0.000 1.037 85 K CB 0.080 32.600 32.500 0.032 0.000 0.824 85 K HN 0.586 nan 8.250 nan 0.000 0.516 86 Q N -0.791 119.049 119.800 0.068 0.000 2.281 86 Q HA 0.479 4.819 4.340 0.000 0.000 0.263 86 Q C -0.757 175.313 176.000 0.117 0.000 0.989 86 Q CA -0.609 55.250 55.803 0.093 0.000 0.852 86 Q CB 2.059 30.841 28.738 0.073 0.000 1.337 86 Q HN 0.398 nan 8.270 nan 0.000 0.418 87 G N 1.243 110.143 108.800 0.166 0.000 2.552 87 G HA2 0.748 4.708 3.960 0.000 0.000 0.324 87 G HA3 0.748 4.708 3.960 0.000 0.000 0.324 87 G C -0.899 174.169 174.900 0.280 0.000 1.217 87 G CA -0.275 44.927 45.100 0.170 0.000 0.989 87 G HN 0.423 nan 8.290 nan 0.000 0.490 91 A N 2.102 124.963 122.820 0.068 0.000 2.288 91 A HA 0.967 5.287 4.320 0.000 0.000 0.320 91 A C 0.210 177.822 177.584 0.047 0.000 1.217 91 A CA -0.494 51.580 52.037 0.062 0.000 0.840 91 A CB 0.768 19.803 19.000 0.058 0.000 1.179 91 A HN 1.966 nan 8.150 nan 0.000 0.504 92 A N 4.382 127.231 122.820 0.049 0.000 2.357 92 A HA 0.767 5.087 4.320 0.000 0.000 0.295 92 A C -2.993 174.607 177.584 0.026 0.000 1.121 92 A CA -1.698 50.360 52.037 0.035 0.000 0.742 92 A CB 0.809 19.835 19.000 0.043 0.000 1.181 92 A HN 0.542 nan 8.150 nan 0.000 0.454 93 P HA 0.211 nan 4.420 nan 0.000 0.264 93 P C 1.217 178.521 177.300 0.006 0.000 1.179 93 P CA 2.197 65.303 63.100 0.011 0.000 0.763 93 P CB 0.621 32.325 31.700 0.006 0.000 0.806 94 G N 1.404 110.208 108.800 0.007 0.000 2.184 94 G HA2 -0.228 3.732 3.960 0.000 0.000 0.264 94 G HA3 -0.228 3.732 3.960 0.000 0.000 0.264 94 G C -0.181 174.723 174.900 0.007 0.000 0.975 94 G CA -0.061 45.041 45.100 0.003 0.000 0.642 94 G HN 0.470 nan 8.290 nan 0.000 0.536 95 L N -0.400 120.833 121.223 0.017 0.000 2.342 95 L HA 0.722 5.062 4.340 0.000 0.000 0.271 95 L C 1.068 177.957 176.870 0.033 0.000 1.008 95 L CA -0.451 54.406 54.840 0.028 0.000 0.818 95 L CB 1.537 43.623 42.059 0.045 0.000 1.296 95 L HN 1.194 nan 8.230 nan 0.000 0.427 96 G N 1.333 110.152 108.800 0.033 0.000 2.741 96 G HA2 -0.121 3.839 3.960 0.000 0.000 0.222 96 G HA3 -0.121 3.839 3.960 0.000 0.000 0.222 96 G C 0.527 175.440 174.900 0.023 0.000 1.364 96 G CA 0.046 45.164 45.100 0.031 0.000 0.866 96 G HN 0.974 nan 8.290 nan 0.000 0.555 97 A N -0.949 121.883 122.820 0.020 0.000 2.119 97 A HA 0.396 4.716 4.320 0.000 0.000 0.217 97 A C 2.135 179.729 177.584 0.015 0.000 1.153 97 A CA 1.834 53.880 52.037 0.016 0.000 0.692 97 A CB -0.231 18.777 19.000 0.013 0.000 0.799 97 A HN 1.032 nan 8.150 nan 0.000 0.458 98 L N -0.990 120.243 121.223 0.018 0.000 2.818 98 L HA 0.192 4.532 4.340 0.000 0.000 0.243 98 L C 2.204 179.085 176.870 0.018 0.000 1.185 98 L CA 0.175 55.026 54.840 0.018 0.000 0.988 98 L CB -0.088 41.983 42.059 0.021 0.000 1.292 98 L HN 0.394 nan 8.230 nan 0.000 0.519 99 G N 0.452 109.263 108.800 0.017 0.000 2.505 99 G HA2 -0.292 3.668 3.960 0.000 0.000 0.220 99 G HA3 -0.292 3.668 3.960 0.000 0.000 0.220 99 G C 1.379 176.286 174.900 0.012 0.000 1.145 99 G CA 1.150 46.260 45.100 0.016 0.000 0.761 99 G HN 0.378 nan 8.290 nan 0.000 0.571 100 E N 0.347 120.554 120.200 0.010 0.000 2.435 100 E HA 0.072 4.422 4.350 0.000 0.000 0.195 100 E C 2.790 179.395 176.600 0.009 0.000 1.029 100 E CA 0.827 57.231 56.400 0.008 0.000 0.865 100 E CB 0.188 29.892 29.700 0.007 0.000 0.833 100 E HN 0.554 nan 8.360 nan 0.000 0.510 101 S N 0.147 115.854 115.700 0.011 0.000 2.486 101 S HA 0.216 4.686 4.470 0.000 0.000 0.220 101 S C 0.890 175.498 174.600 0.014 0.000 1.011 101 S CA -0.065 58.142 58.200 0.012 0.000 0.921 101 S CB -0.043 63.164 63.200 0.013 0.000 0.785 101 S HN 0.289 nan 8.310 nan 0.000 0.517 102 L N 2.525 123.757 121.223 0.016 0.000 2.417 102 L HA 0.270 4.610 4.340 0.000 0.000 0.268 102 L C 1.084 177.962 176.870 0.013 0.000 1.158 102 L CA -0.469 54.382 54.840 0.018 0.000 0.819 102 L CB 0.296 42.368 42.059 0.022 0.000 1.112 102 L HN 0.065 nan 8.230 nan 0.000 0.458 103 N N -0.181 118.526 118.700 0.012 0.000 2.571 103 N HA 0.024 4.764 4.740 0.000 0.000 0.195 103 N C 0.156 175.670 175.510 0.006 0.000 1.040 103 N CA 0.328 53.383 53.050 0.008 0.000 0.890 103 N CB 0.625 39.117 38.487 0.007 0.000 1.233 103 N HN 0.546 nan 8.380 nan 0.000 0.435 104 S N 1.555 117.259 115.700 0.007 0.000 2.526 104 S HA 0.497 4.967 4.470 0.000 0.000 0.293 104 S C -2.819 171.785 174.600 0.006 0.000 1.092 104 S CA -1.499 56.703 58.200 0.004 0.000 0.980 104 S CB 1.572 64.772 63.200 0.000 0.000 1.048 104 S HN -0.109 nan 8.310 nan 0.000 0.483 105 P HA 0.232 nan 4.420 nan 0.000 0.267 105 P C -0.968 176.332 177.300 -0.000 0.000 1.209 105 P CA -0.028 63.075 63.100 0.005 0.000 0.763 105 P CB 0.411 32.111 31.700 0.001 0.000 0.816 106 T N 2.208 116.765 114.554 0.005 0.000 2.881 106 T HA 0.397 4.747 4.350 0.000 0.000 0.290 106 T C -0.352 174.346 174.700 -0.004 0.000 1.000 106 T CA -0.335 61.763 62.100 -0.003 0.000 0.978 106 T CB 1.310 70.181 68.868 0.005 0.000 0.997 106 T HN 0.202 nan 8.240 nan 0.000 0.443 107 T N 3.445 117.983 114.554 -0.027 0.000 2.797 107 T HA 0.580 4.930 4.350 0.000 0.000 0.279 107 T C -0.488 174.185 174.700 -0.046 0.000 0.991 107 T CA -0.742 61.338 62.100 -0.033 0.000 0.979 107 T CB 1.273 70.101 68.868 -0.066 0.000 0.943 107 T HN 0.427 nan 8.240 nan 0.000 0.444 108 K N 3.405 123.798 120.400 -0.013 0.000 2.443 108 K HA 0.575 4.895 4.320 0.000 0.000 0.252 108 K C -1.209 175.347 176.600 -0.074 0.000 0.933 108 K CA -0.699 55.504 56.287 -0.140 0.000 0.792 108 K CB 1.203 33.549 32.500 -0.256 0.000 1.185 108 K HN 0.486 nan 8.250 nan 0.000 0.425 109 L N 4.245 125.354 121.223 -0.190 0.000 2.325 109 L HA 0.485 4.825 4.340 0.000 0.000 0.279 109 L C -0.834 175.885 176.870 -0.251 0.000 1.054 109 L CA -0.789 54.017 54.840 -0.057 0.000 0.804 109 L CB 0.719 42.754 42.059 -0.040 0.000 1.200 109 L HN 0.551 nan 8.230 nan 0.000 0.436 110 F N 2.754 122.698 119.950 -0.011 0.000 2.430 110 F HA 0.381 4.908 4.527 0.000 0.000 0.362 110 F C -2.089 173.717 175.800 0.009 0.000 1.103 110 F CA -2.499 55.499 58.000 -0.003 0.000 1.045 110 F CB 0.987 39.999 39.000 0.021 0.000 1.276 110 F HN 0.201 nan 8.300 nan 0.000 0.444 111 P HA -0.035 nan 4.420 nan 0.000 0.262 111 P C -0.369 176.995 177.300 0.106 0.000 1.182 111 P CA 0.242 63.390 63.100 0.080 0.000 0.761 111 P CB 0.404 32.126 31.700 0.035 0.000 0.795 112 I N 3.971 124.592 120.570 0.085 0.000 2.304 112 I HA 0.193 4.363 4.170 0.000 0.000 0.291 112 I C 0.753 176.900 176.117 0.050 0.000 1.018 112 I CA -0.199 61.143 61.300 0.070 0.000 1.260 112 I CB -0.027 38.008 38.000 0.058 0.000 1.390 112 I HN 0.345 nan 8.210 nan 0.000 0.475 113 E N 4.964 125.192 120.200 0.047 0.000 2.331 113 E HA 0.523 4.874 4.350 0.000 0.000 0.243 113 E C 0.708 177.326 176.600 0.030 0.000 0.925 113 E CA -0.426 55.995 56.400 0.035 0.000 0.760 113 E CB 1.601 31.321 29.700 0.033 0.000 1.254 113 E HN 0.836 nan 8.360 nan 0.000 0.419 114 G N 3.978 112.793 108.800 0.024 0.000 2.561 114 G HA2 -0.321 3.639 3.960 0.000 0.000 0.289 114 G HA3 -0.321 3.639 3.960 0.000 0.000 0.289 114 G C 0.126 175.038 174.900 0.020 0.000 1.169 114 G CA 0.193 45.305 45.100 0.020 0.000 0.980 114 G HN 0.612 nan 8.290 nan 0.000 0.550 115 D N 2.304 122.714 120.400 0.018 0.000 2.491 115 D HA 0.277 4.917 4.640 0.000 0.000 0.228 115 D C -0.342 175.972 176.300 0.022 0.000 1.183 115 D CA 0.183 54.193 54.000 0.017 0.000 0.827 115 D CB 0.211 41.017 40.800 0.010 0.000 0.989 115 D HN 0.292 nan 8.370 nan 0.000 0.494 116 D N 0.417 120.836 120.400 0.032 0.000 2.256 116 D HA 0.226 4.866 4.640 0.000 0.000 0.246 116 D C -0.100 176.239 176.300 0.065 0.000 1.042 116 D CA -0.517 53.510 54.000 0.045 0.000 0.841 116 D CB 3.022 43.850 40.800 0.047 0.000 1.223 116 D HN -0.234 nan 8.370 nan 0.000 0.470 117 V N 2.660 122.625 119.914 0.084 0.000 2.333 117 V HA 0.170 4.290 4.120 0.000 0.000 0.274 117 V C 0.249 176.472 176.094 0.214 0.000 1.028 117 V CA -0.772 61.608 62.300 0.134 0.000 0.851 117 V CB 1.481 33.358 31.823 0.089 0.000 1.000 117 V HN 0.270 nan 8.190 nan 0.000 0.456 118 V N 6.119 126.166 119.914 0.221 0.000 2.372 118 V HA 0.093 4.213 4.120 0.000 0.000 0.261 118 V C 0.707 176.942 176.094 0.235 0.000 1.055 118 V CA 0.015 62.424 62.300 0.183 0.000 0.930 118 V CB 0.177 32.050 31.823 0.082 0.000 1.031 118 V HN 0.895 nan 8.190 nan 0.000 0.479 119 Y N 4.854 125.251 120.300 0.162 0.000 2.231 119 Y HA 0.093 4.643 4.550 0.000 0.000 0.294 119 Y C 1.355 177.209 175.900 -0.076 0.000 1.120 119 Y CA 1.131 59.297 58.100 0.110 0.000 1.141 119 Y CB 0.590 39.179 38.460 0.214 0.000 1.022 119 Y HN 0.738 nan 8.280 nan 0.000 0.523 120 S N -3.143 112.630 115.700 0.121 0.000 2.672 120 S HA 0.226 4.696 4.470 0.000 0.000 0.271 120 S C 0.615 175.246 174.600 0.051 0.000 1.171 120 S CA -0.241 57.964 58.200 0.007 0.000 0.817 120 S CB 0.952 64.184 63.200 0.053 0.000 1.150 120 S HN 0.115 nan 8.310 nan 0.000 0.478 121 T N 1.321 115.886 114.554 0.019 0.000 2.594 121 T HA -0.106 4.245 4.350 0.000 0.000 0.266 121 T C 1.708 176.433 174.700 0.041 0.000 1.070 121 T CA 2.365 64.478 62.100 0.022 0.000 1.166 121 T CB -1.226 67.648 68.868 0.011 0.000 0.862 121 T HN 1.094 nan 8.240 nan 0.000 0.436 122 G N -0.008 108.826 108.800 0.056 0.000 3.042 122 G HA2 0.442 4.402 3.960 0.000 0.000 0.212 122 G HA3 0.442 4.402 3.960 0.000 0.000 0.212 122 G C 0.191 175.129 174.900 0.064 0.000 1.166 122 G CA -0.216 44.915 45.100 0.051 0.000 0.767 122 G HN 0.429 nan 8.290 nan 0.000 0.546 123 L N 0.940 122.228 121.223 0.109 0.000 2.372 123 L HA 0.556 4.896 4.340 0.000 0.000 0.273 123 L C -0.605 176.354 176.870 0.148 0.000 0.989 123 L CA -0.716 54.189 54.840 0.108 0.000 0.841 123 L CB 2.075 44.193 42.059 0.099 0.000 1.225 123 L HN -0.043 nan 8.230 nan 0.000 0.414 124 R N 4.078 124.634 120.500 0.093 0.000 2.513 124 R HA 0.737 5.077 4.340 0.000 0.000 0.301 124 R C -1.157 175.185 176.300 0.070 0.000 0.968 124 R CA -0.700 55.462 56.100 0.102 0.000 0.872 124 R CB 2.316 32.659 30.300 0.072 0.000 1.177 124 R HN 0.452 nan 8.270 nan 0.000 0.444 125 L N 3.214 124.488 121.223 0.085 0.000 2.344 125 L HA 0.582 4.922 4.340 0.000 0.000 0.272 125 L C -2.030 174.857 176.870 0.028 0.000 1.035 125 L CA -2.580 52.283 54.840 0.039 0.000 0.807 125 L CB 1.120 43.201 42.059 0.036 0.000 1.237 125 L HN 0.317 nan 8.230 nan 0.000 0.442 126 P HA -0.001 nan 4.420 nan 0.000 0.267 126 P C -0.530 176.770 177.300 -0.001 0.000 1.205 126 P CA -0.396 62.705 63.100 0.001 0.000 0.765 126 P CB 0.763 32.456 31.700 -0.012 0.000 0.828 127 L N 4.589 125.815 121.223 0.005 0.000 2.565 127 L HA 0.023 4.364 4.340 0.000 0.000 0.275 127 L C 0.227 177.092 176.870 -0.008 0.000 1.137 127 L CA 1.154 55.995 54.840 0.002 0.000 0.915 127 L CB -0.724 41.340 42.059 0.010 0.000 1.232 127 L HN 0.286 nan 8.230 nan 0.000 0.473 128 Q N 6.673 126.464 119.800 -0.015 0.000 2.932 128 Q HA 0.403 4.744 4.340 0.000 0.000 0.248 128 Q C -2.323 173.666 176.000 -0.019 0.000 0.982 128 Q CA -1.639 54.151 55.803 -0.022 0.000 0.730 128 Q CB 1.250 29.969 28.738 -0.032 0.000 1.249 128 Q HN 0.490 nan 8.270 nan 0.000 0.476 132 G N 4.444 113.016 108.800 -0.379 0.000 2.426 132 G HA2 0.176 4.136 3.960 0.000 0.000 0.214 132 G HA3 0.176 4.136 3.960 0.000 0.000 0.214 132 G C 0.404 175.178 174.900 -0.209 0.000 1.156 132 G CA 0.524 45.424 45.100 -0.333 0.000 0.802 132 G HN 0.295 nan 8.290 nan 0.000 0.534 133 V N 1.077 120.867 119.914 -0.207 0.000 2.376 133 V HA 0.628 4.748 4.120 0.000 0.000 0.287 133 V C -0.959 175.035 176.094 -0.167 0.000 1.015 133 V CA -0.568 61.637 62.300 -0.158 0.000 0.834 133 V CB 1.597 33.340 31.823 -0.133 0.000 1.001 133 V HN 0.281 nan 8.190 nan 0.000 0.428 134 I N 3.733 124.208 120.570 -0.158 0.000 2.692 134 I HA 0.898 5.068 4.170 0.000 0.000 0.293 134 I C -0.194 175.843 176.117 -0.134 0.000 1.200 134 I CA 0.084 61.281 61.300 -0.171 0.000 1.036 134 I CB 2.154 40.035 38.000 -0.198 0.000 1.258 134 I HN 0.745 nan 8.210 nan 0.000 0.421 135 G N 3.521 112.265 108.800 -0.093 0.000 2.489 135 G HA2 0.525 4.485 3.960 0.000 0.000 0.291 135 G HA3 0.525 4.485 3.960 0.000 0.000 0.291 135 G C -1.220 173.702 174.900 0.037 0.000 1.487 135 G CA -0.122 44.963 45.100 -0.025 0.000 0.795 135 G HN 0.652 nan 8.290 nan 0.000 0.513 136 T N -1.630 112.978 114.554 0.091 0.000 2.949 136 T HA 0.807 5.157 4.350 0.000 0.000 0.287 136 T C 0.449 175.214 174.700 0.109 0.000 1.034 136 T CA 0.016 62.161 62.100 0.075 0.000 1.018 136 T CB 1.783 70.675 68.868 0.040 0.000 1.135 136 T HN 1.796 nan 8.240 nan 0.000 0.532 137 A N 2.629 125.475 122.820 0.042 0.000 2.409 137 A HA 0.617 4.937 4.320 0.000 0.000 0.262 137 A C -2.165 175.407 177.584 -0.021 0.000 1.113 137 A CA -1.539 50.501 52.037 0.004 0.000 0.790 137 A CB -0.584 18.418 19.000 0.004 0.000 1.046 137 A HN 0.732 nan 8.150 nan 0.000 0.496 138 P HA 0.183 nan 4.420 nan 0.000 0.272 138 P C -2.113 175.162 177.300 -0.041 0.000 1.230 138 P CA -1.301 61.747 63.100 -0.086 0.000 0.788 138 P CB 0.377 31.959 31.700 -0.197 0.000 0.949 139 P HA -0.026 nan 4.420 nan 0.000 0.220 139 P C 1.074 178.367 177.300 -0.011 0.000 1.152 139 P CA 1.226 64.320 63.100 -0.010 0.000 0.812 139 P CB -0.023 31.676 31.700 -0.002 0.000 0.792 140 G N 0.143 108.934 108.800 -0.015 0.000 3.411 140 G HA2 0.131 4.091 3.960 0.000 0.000 0.186 140 G HA3 0.131 4.091 3.960 0.000 0.000 0.186 140 G C -0.063 174.826 174.900 -0.018 0.000 1.766 140 G CA -0.260 44.833 45.100 -0.012 0.000 0.971 140 G HN -0.034 nan 8.290 nan 0.000 0.590 141 E N 1.582 121.773 120.200 -0.015 0.000 2.392 141 E HA 0.183 4.533 4.350 0.000 0.000 0.264 141 E C -2.093 174.497 176.600 -0.017 0.000 1.024 141 E CA -1.177 55.215 56.400 -0.014 0.000 0.903 141 E CB 0.659 30.358 29.700 -0.001 0.000 0.963 141 E HN 0.050 nan 8.360 nan 0.000 0.432 142 P HA 0.081 nan 4.420 nan 0.000 0.266 142 P C -0.416 176.948 177.300 0.108 0.000 1.195 142 P CA 0.458 63.578 63.100 0.033 0.000 0.768 142 P CB 0.408 32.109 31.700 0.002 0.000 0.838 143 I N 1.930 122.565 120.570 0.108 0.000 2.436 143 I HA 0.242 4.412 4.170 0.000 0.000 0.289 143 I C 0.645 176.864 176.117 0.171 0.000 1.010 143 I CA -0.939 60.428 61.300 0.112 0.000 1.098 143 I CB 1.451 39.413 38.000 -0.064 0.000 1.266 143 I HN 0.360 nan 8.210 nan 0.000 0.434 144 N N 4.566 123.334 118.700 0.114 0.000 2.441 144 N HA -0.027 4.713 4.740 0.000 0.000 0.251 144 N C 0.637 176.066 175.510 -0.136 0.000 1.242 144 N CA 0.116 52.983 53.050 -0.304 0.000 0.898 144 N CB 0.777 39.036 38.487 -0.379 0.000 1.100 144 N HN 0.547 nan 8.380 nan 0.000 0.443 145 N N 2.362 120.951 118.700 -0.185 0.000 2.272 145 N HA -0.108 4.632 4.740 0.000 0.000 0.185 145 N C 1.421 176.907 175.510 -0.039 0.000 1.014 145 N CA 1.145 54.160 53.050 -0.057 0.000 0.870 145 N CB -0.454 37.998 38.487 -0.059 0.000 0.975 145 N HN 0.731 nan 8.380 nan 0.000 0.433 146 G N -1.168 107.597 108.800 -0.059 0.000 2.679 146 G HA2 -0.059 3.901 3.960 0.000 0.000 0.212 146 G HA3 -0.059 3.901 3.960 0.000 0.000 0.212 146 G C 0.154 175.055 174.900 0.002 0.000 1.137 146 G CA 0.419 45.504 45.100 -0.024 0.000 0.787 146 G HN 0.195 nan 8.290 nan 0.000 0.534 147 T N 2.482 117.049 114.554 0.021 0.000 2.797 147 T HA 0.507 4.857 4.350 0.000 0.000 0.279 147 T C -2.627 172.113 174.700 0.066 0.000 0.991 147 T CA -1.187 60.943 62.100 0.049 0.000 0.979 147 T CB 2.891 71.802 68.868 0.072 0.000 0.943 147 T HN -0.074 nan 8.240 nan 0.000 0.444 148 P HA 0.672 nan 4.420 nan 0.000 0.278 148 P C -0.148 177.157 177.300 0.009 0.000 1.258 148 P CA -0.219 62.856 63.100 -0.042 0.000 0.811 148 P CB 1.423 33.093 31.700 -0.051 0.000 1.063 149 G N -0.537 108.196 108.800 -0.112 0.000 2.489 149 G HA2 0.370 4.330 3.960 0.000 0.000 0.305 149 G HA3 0.370 4.330 3.960 0.000 0.000 0.305 149 G C -2.660 172.217 174.900 -0.039 0.000 1.311 149 G CA -0.765 44.358 45.100 0.038 0.000 0.813 149 G HN 0.079 nan 8.290 nan 0.000 0.480 150 P HA -0.076 nan 4.420 nan 0.000 0.219 150 P C 1.364 178.696 177.300 0.052 0.000 1.146 150 P CA 1.534 64.673 63.100 0.065 0.000 0.808 150 P CB -0.114 31.640 31.700 0.091 0.000 0.779 151 H N -1.792 117.286 119.070 0.012 0.000 2.556 151 H HA 0.180 4.736 4.556 0.000 0.000 0.268 151 H C 1.184 176.510 175.328 -0.004 0.000 0.996 151 H CA 1.177 57.229 56.048 0.006 0.000 1.157 151 H CB -0.751 29.016 29.762 0.008 0.000 1.355 151 H HN 0.145 nan 8.280 nan 0.000 0.597 152 G N 0.144 108.641 108.800 -0.505 0.000 2.848 152 G HA2 0.028 3.988 3.960 0.000 0.000 0.246 152 G HA3 0.028 3.988 3.960 0.000 0.000 0.246 152 G C 0.691 175.212 174.900 -0.632 0.000 1.374 152 G CA 1.090 45.929 45.100 -0.435 0.000 0.982 152 G HN 1.409 nan 8.290 nan 0.000 0.563 153 G N 0.129 108.699 108.800 -0.384 0.000 2.496 153 G HA2 0.001 3.961 3.960 0.000 0.000 0.243 153 G HA3 0.001 3.961 3.960 0.000 0.000 0.243 153 G C 0.180 175.002 174.900 -0.130 0.000 1.176 153 G CA 0.851 45.845 45.100 -0.176 0.000 0.940 153 G HN 2.113 nan 8.290 nan 0.000 0.573 154 N N 1.803 120.453 118.700 -0.082 0.000 3.103 154 N HA 0.311 5.051 4.740 0.000 0.000 0.305 154 N C 1.785 177.255 175.510 -0.066 0.000 1.232 154 N CA 0.177 53.186 53.050 -0.067 0.000 1.190 154 N CB -0.643 37.824 38.487 -0.034 0.000 1.461 154 N HN 0.483 nan 8.380 nan 0.000 0.538 155 L N -0.151 121.017 121.223 -0.091 0.000 2.313 155 L HA -0.003 4.337 4.340 0.000 0.000 0.214 155 L C 0.048 176.886 176.870 -0.053 0.000 1.119 155 L CA 0.124 54.917 54.840 -0.078 0.000 0.809 155 L CB -0.283 41.716 42.059 -0.100 0.000 0.933 155 L HN 0.220 nan 8.230 nan 0.000 0.449 156 D N 1.667 122.036 120.400 -0.052 0.000 2.859 156 D HA -0.162 4.478 4.640 0.000 0.000 0.215 156 D C 0.041 176.329 176.300 -0.020 0.000 1.253 156 D CA 0.934 54.925 54.000 -0.015 0.000 0.673 156 D CB -0.858 39.970 40.800 0.047 0.000 0.941 156 D HN 0.193 nan 8.370 nan 0.000 0.394 157 T N 0.340 114.863 114.554 -0.052 0.000 2.756 157 T HA 0.201 4.551 4.350 0.000 0.000 0.290 157 T C 1.580 176.239 174.700 -0.069 0.000 0.985 157 T CA -0.868 61.196 62.100 -0.059 0.000 0.955 157 T CB 1.513 70.339 68.868 -0.069 0.000 0.930 157 T HN 0.260 nan 8.240 nan 0.000 0.451 158 K N 1.987 122.346 120.400 -0.068 0.000 2.365 158 K HA -0.029 4.291 4.320 0.000 0.000 0.199 158 K C 0.541 177.089 176.600 -0.088 0.000 1.045 158 K CA 1.016 57.262 56.287 -0.068 0.000 0.962 158 K CB 0.215 32.670 32.500 -0.073 0.000 0.759 158 K HN 0.297 nan 8.250 nan 0.000 0.469 159 D N 1.278 121.616 120.400 -0.102 0.000 2.355 159 D HA 0.048 4.688 4.640 0.000 0.000 0.218 159 D C 0.376 176.623 176.300 -0.089 0.000 1.004 159 D CA 0.443 54.383 54.000 -0.100 0.000 0.880 159 D CB 0.138 40.871 40.800 -0.111 0.000 0.911 159 D HN 0.315 nan 8.370 nan 0.000 0.528 160 I N 2.669 123.182 120.570 -0.095 0.000 2.278 160 I HA 0.040 4.210 4.170 0.000 0.000 0.300 160 I C 0.611 176.668 176.117 -0.101 0.000 1.174 160 I CA 0.068 61.304 61.300 -0.106 0.000 1.347 160 I CB -0.332 37.595 38.000 -0.121 0.000 1.473 160 I HN -0.138 nan 8.210 nan 0.000 0.595 161 K N 5.557 125.905 120.400 -0.087 0.000 2.499 161 K HA 0.685 5.006 4.320 0.000 0.000 0.277 161 K C -3.148 173.415 176.600 -0.062 0.000 1.025 161 K CA -2.116 54.127 56.287 -0.072 0.000 0.900 161 K CB 1.054 33.516 32.500 -0.062 0.000 1.494 161 K HN -0.186 nan 8.250 nan 0.000 0.442 162 P HA 0.033 nan 4.420 nan 0.000 0.266 162 P C 0.439 177.720 177.300 -0.032 0.000 1.195 162 P CA 1.470 64.547 63.100 -0.039 0.000 0.768 162 P CB 0.521 32.204 31.700 -0.028 0.000 0.838 163 G N 1.254 110.037 108.800 -0.028 0.000 2.199 163 G HA2 -0.210 3.751 3.960 0.000 0.000 0.254 163 G HA3 -0.210 3.751 3.960 0.000 0.000 0.254 163 G C 0.296 175.184 174.900 -0.021 0.000 0.982 163 G CA 0.103 45.192 45.100 -0.018 0.000 0.632 163 G HN 0.616 nan 8.290 nan 0.000 0.529 164 T N 1.840 116.369 114.554 -0.041 0.000 2.882 164 T HA 0.572 4.922 4.350 0.000 0.000 0.287 164 T C 0.236 174.881 174.700 -0.092 0.000 0.992 164 T CA 0.501 62.569 62.100 -0.053 0.000 1.076 164 T CB 1.507 70.335 68.868 -0.066 0.000 0.961 164 T HN 0.197 nan 8.240 nan 0.000 0.490 165 T N 2.986 117.470 114.554 -0.116 0.000 2.767 165 T HA 0.512 4.862 4.350 0.000 0.000 0.284 165 T C -0.115 174.345 174.700 -0.399 0.000 0.973 165 T CA -0.547 61.400 62.100 -0.254 0.000 0.996 165 T CB 0.916 69.621 68.868 -0.271 0.000 0.927 165 T HN 0.291 nan 8.240 nan 0.000 0.456 166 V N 3.790 123.447 119.914 -0.428 0.000 2.547 166 V HA 0.464 4.584 4.120 0.000 0.000 0.299 166 V C -1.157 174.642 176.094 -0.491 0.000 1.040 166 V CA -0.923 61.161 62.300 -0.361 0.000 0.913 166 V CB 1.136 32.837 31.823 -0.204 0.000 0.992 166 V HN 0.790 nan 8.190 nan 0.000 0.449 167 Y N 4.643 124.979 120.300 0.061 0.000 2.328 167 Y HA 0.729 5.279 4.550 0.000 0.000 0.336 167 Y C -0.104 175.831 175.900 0.059 0.000 0.960 167 Y CA -0.584 57.583 58.100 0.112 0.000 1.134 167 Y CB 1.386 40.042 38.460 0.327 0.000 1.166 167 Y HN 0.386 nan 8.280 nan 0.000 0.464 168 L N 5.590 126.895 121.223 0.137 0.000 2.333 168 L HA 0.665 5.005 4.340 0.000 0.000 0.263 168 L C -2.490 174.414 176.870 0.057 0.000 1.014 168 L CA -2.369 52.512 54.840 0.068 0.000 0.820 168 L CB 2.875 44.940 42.059 0.010 0.000 1.352 168 L HN 0.353 nan 8.230 nan 0.000 0.421 169 P HA 0.165 nan 4.420 nan 0.000 0.281 169 P C -0.993 176.315 177.300 0.012 0.000 1.249 169 P CA -0.354 62.761 63.100 0.024 0.000 0.810 169 P CB 1.641 33.361 31.700 0.033 0.000 1.008 170 V N 3.744 123.654 119.914 -0.007 0.000 2.318 170 V HA 0.138 4.258 4.120 0.000 0.000 0.271 170 V C 1.176 177.260 176.094 -0.017 0.000 1.030 170 V CA 0.051 62.338 62.300 -0.022 0.000 0.844 170 V CB 0.734 32.533 31.823 -0.040 0.000 1.015 170 V HN 0.535 nan 8.190 nan 0.000 0.460 171 E N 2.760 122.953 120.200 -0.010 0.000 2.389 171 E HA 0.111 4.461 4.350 0.000 0.000 0.199 171 E C 0.439 177.032 176.600 -0.013 0.000 0.978 171 E CA 0.606 57.002 56.400 -0.006 0.000 0.912 171 E CB 1.361 31.065 29.700 0.007 0.000 0.907 171 E HN 0.641 nan 8.360 nan 0.000 0.494 172 V N -0.430 119.469 119.914 -0.025 0.000 2.864 172 V HA 0.476 4.596 4.120 0.000 0.000 0.314 172 V C -0.387 175.670 176.094 -0.062 0.000 1.073 172 V CA -1.271 61.013 62.300 -0.026 0.000 0.956 172 V CB 2.002 33.816 31.823 -0.014 0.000 1.023 172 V HN -0.263 nan 8.190 nan 0.000 0.435 173 D N 2.296 122.674 120.400 -0.036 0.000 2.493 173 D HA 0.444 5.084 4.640 0.000 0.000 0.240 173 D C 1.309 177.435 176.300 -0.290 0.000 1.142 173 D CA 1.985 55.949 54.000 -0.060 0.000 0.872 173 D CB 0.955 41.790 40.800 0.060 0.000 1.173 173 D HN 1.475 nan 8.370 nan 0.000 0.467 174 G N 1.706 110.170 108.800 -0.560 0.000 2.199 174 G HA2 -0.169 3.791 3.960 0.000 0.000 0.254 174 G HA3 -0.169 3.791 3.960 0.000 0.000 0.254 174 G C 1.054 175.573 174.900 -0.635 0.000 0.982 174 G CA 0.728 45.045 45.100 -1.305 0.000 0.632 174 G HN 1.416 nan 8.290 nan 0.000 0.529 175 A N -1.173 121.453 122.820 -0.323 0.000 1.693 175 A HA -0.182 4.138 4.320 0.000 0.000 0.227 175 A C 1.359 178.878 177.584 -0.107 0.000 0.457 175 A CA 2.087 54.030 52.037 -0.157 0.000 1.106 175 A CB -1.689 17.243 19.000 -0.114 0.000 1.453 175 A HN 2.213 nan 8.150 nan 0.000 0.714 176 L N -1.932 119.217 121.223 -0.124 0.000 3.523 176 L HA -0.144 4.196 4.340 0.000 0.000 0.668 176 L C -0.071 176.812 176.870 0.021 0.000 1.211 176 L CA 0.377 55.203 54.840 -0.023 0.000 1.096 176 L CB -1.459 40.601 42.059 0.002 0.000 1.617 176 L HN 1.006 nan 8.230 nan 0.000 0.873 177 L N 2.309 123.559 121.223 0.045 0.000 2.380 177 L HA 0.773 5.113 4.340 0.000 0.000 0.273 177 L C 0.524 177.465 176.870 0.119 0.000 1.138 177 L CA 1.062 55.938 54.840 0.059 0.000 0.832 177 L CB 1.378 43.479 42.059 0.069 0.000 1.124 177 L HN 0.416 nan 8.230 nan 0.000 0.454 178 A N 5.384 128.227 122.820 0.038 0.000 2.539 178 A HA 0.831 5.151 4.320 0.000 0.000 0.296 178 A C -1.620 175.899 177.584 -0.110 0.000 1.073 178 A CA -0.460 51.607 52.037 0.050 0.000 0.700 178 A CB 1.502 20.532 19.000 0.049 0.000 1.296 178 A HN 1.041 nan 8.150 nan 0.000 0.405 179 L N -1.162 119.969 121.223 -0.152 0.000 2.540 179 L HA 1.083 5.423 4.340 0.000 0.000 0.256 179 L C -0.068 176.716 176.870 -0.143 0.000 1.001 179 L CA 0.316 55.019 54.840 -0.228 0.000 0.843 179 L CB 1.523 43.319 42.059 -0.438 0.000 1.436 179 L HN 1.742 nan 8.230 nan 0.000 0.410 180 G N -0.326 108.380 108.800 -0.157 0.000 2.435 180 G HA2 0.418 4.378 3.960 0.000 0.000 0.296 180 G HA3 0.418 4.378 3.960 0.000 0.000 0.296 180 G C -1.141 173.651 174.900 -0.181 0.000 1.240 180 G CA 0.220 45.240 45.100 -0.134 0.000 0.872 180 G HN 1.261 nan 8.290 nan 0.000 0.480 181 D N -0.439 119.855 120.400 -0.178 0.000 2.737 181 D HA -0.146 4.494 4.640 0.000 0.000 0.238 181 D C 0.374 176.447 176.300 -0.378 0.000 1.157 181 D CA 0.592 54.445 54.000 -0.244 0.000 0.694 181 D CB -1.398 39.257 40.800 -0.242 0.000 1.021 181 D HN 0.532 nan 8.370 nan 0.000 0.420 182 L N 1.035 122.109 121.223 -0.248 0.000 2.461 182 L HA 0.310 4.650 4.340 0.000 0.000 0.272 182 L C 1.028 177.802 176.870 -0.160 0.000 1.197 182 L CA 0.121 54.823 54.840 -0.229 0.000 0.836 182 L CB 0.613 42.608 42.059 -0.107 0.000 1.105 182 L HN 0.283 nan 8.230 nan 0.000 0.477 183 H N 0.263 119.283 119.070 -0.084 0.000 2.637 183 H HA 0.335 4.891 4.556 0.000 0.000 0.363 183 H C 0.304 175.587 175.328 -0.075 0.000 1.131 183 H CA -0.584 55.412 56.048 -0.087 0.000 1.183 183 H CB 2.056 31.761 29.762 -0.096 0.000 1.637 183 H HN 0.738 nan 8.280 nan 0.000 0.531 184 A N 2.312 125.164 122.820 0.055 0.000 1.975 184 A HA 0.455 4.775 4.320 0.000 0.000 0.215 184 A C 0.922 178.492 177.584 -0.023 0.000 1.170 184 A CA 1.260 53.298 52.037 0.002 0.000 0.656 184 A CB 0.118 19.110 19.000 -0.014 0.000 0.821 184 A HN 0.691 nan 8.150 nan 0.000 0.449 188 D N -0.044 120.317 120.400 -0.065 0.000 2.533 188 D HA 0.402 5.042 4.640 0.000 0.000 0.236 188 D C 1.473 177.757 176.300 -0.026 0.000 1.137 188 D CA 2.307 56.277 54.000 -0.049 0.000 0.867 188 D CB 1.073 41.839 40.800 -0.056 0.000 1.170 188 D HN 1.542 nan 8.370 nan 0.000 0.474 189 G N 2.786 111.577 108.800 -0.014 0.000 2.345 189 G HA2 -0.351 3.609 3.960 0.000 0.000 0.218 189 G HA3 -0.351 3.609 3.960 0.000 0.000 0.218 189 G C 0.491 175.385 174.900 -0.010 0.000 1.058 189 G CA 0.281 45.377 45.100 -0.006 0.000 0.632 189 G HN 0.693 nan 8.290 nan 0.000 0.508 190 E N 0.127 120.312 120.200 -0.024 0.000 2.269 190 E HA -0.307 4.043 4.350 0.000 0.000 0.223 190 E C 1.601 178.189 176.600 -0.020 0.000 1.244 190 E CA 0.848 57.227 56.400 -0.036 0.000 0.713 190 E CB -1.241 28.444 29.700 -0.026 0.000 1.178 190 E HN 1.476 nan 8.360 nan 0.000 0.370 191 I N -2.382 118.180 120.570 -0.014 0.000 2.567 191 I HA -0.165 4.005 4.170 0.000 0.000 0.257 191 I C 1.879 178.001 176.117 0.009 0.000 1.184 191 I CA 1.179 62.478 61.300 -0.001 0.000 1.451 191 I CB -0.320 37.679 38.000 -0.000 0.000 1.089 191 I HN 0.321 nan 8.210 nan 0.000 0.441 192 L N -0.347 120.881 121.223 0.008 0.000 2.109 192 L HA 0.077 4.417 4.340 0.000 0.000 0.207 192 L C 1.812 178.703 176.870 0.034 0.000 1.086 192 L CA 2.119 56.974 54.840 0.025 0.000 0.760 192 L CB 0.106 42.185 42.059 0.032 0.000 0.910 192 L HN 0.470 nan 8.230 nan 0.000 0.437 193 I N -3.474 117.112 120.570 0.027 0.000 3.673 193 I HA -0.150 4.020 4.170 0.000 0.000 0.315 193 I C -0.412 175.723 176.117 0.030 0.000 0.485 193 I CA 0.464 61.791 61.300 0.044 0.000 1.132 193 I CB -0.944 37.104 38.000 0.080 0.000 3.807 193 I HN 0.340 nan 8.210 nan 0.000 1.075 194 C N -0.020 119.277 119.300 -0.005 0.000 3.090 194 C HA 0.967 5.427 4.460 0.000 0.000 0.305 194 C C 0.878 175.739 174.990 -0.215 0.000 1.292 194 C CA -0.071 58.904 59.018 -0.072 0.000 1.482 194 C CB 0.694 28.450 27.740 0.028 0.000 1.897 194 C HN 0.723 nan 8.230 nan 0.000 0.469 195 G N 0.274 108.762 108.800 -0.521 0.000 2.531 195 G HA2 0.542 4.502 3.960 0.000 0.000 0.281 195 G HA3 0.542 4.502 3.960 0.000 0.000 0.281 195 G C -0.635 173.988 174.900 -0.462 0.000 1.382 195 G CA -0.591 44.113 45.100 -0.659 0.000 1.045 195 G HN 1.187 nan 8.290 nan 0.000 0.533 196 V N 1.925 121.583 119.914 -0.426 0.000 2.364 196 V HA 0.111 4.231 4.120 0.000 0.000 0.252 196 V C -0.055 175.954 176.094 -0.142 0.000 1.075 196 V CA -0.298 61.783 62.300 -0.365 0.000 1.033 196 V CB 0.102 31.635 31.823 -0.482 0.000 1.116 196 V HN 0.488 nan 8.190 nan 0.000 0.488 197 E N 4.717 124.895 120.200 -0.036 0.000 2.360 197 E HA 0.511 4.861 4.350 0.000 0.000 0.269 197 E C -0.320 176.333 176.600 0.088 0.000 1.022 197 E CA 0.053 56.496 56.400 0.072 0.000 0.887 197 E CB 2.253 31.968 29.700 0.025 0.000 0.990 197 E HN 0.608 nan 8.360 nan 0.000 0.426 198 I N 0.328 120.937 120.570 0.065 0.000 2.828 198 I HA 0.370 4.540 4.170 0.000 0.000 0.295 198 I C -1.221 174.908 176.117 0.021 0.000 1.459 198 I CA -0.559 60.773 61.300 0.054 0.000 1.015 198 I CB 1.759 39.789 38.000 0.050 0.000 1.345 198 I HN 0.557 nan 8.210 nan 0.000 0.449 199 A N 3.555 126.392 122.820 0.028 0.000 2.287 199 A HA 0.942 5.262 4.320 0.000 0.000 0.273 199 A C 0.150 177.740 177.584 0.010 0.000 1.091 199 A CA 0.544 52.589 52.037 0.014 0.000 0.817 199 A CB 0.741 19.756 19.000 0.025 0.000 1.069 199 A HN 1.184 nan 8.150 nan 0.000 0.492 200 G N -1.362 107.442 108.800 0.006 0.000 2.341 200 G HA2 0.595 4.555 3.960 0.000 0.000 0.299 200 G HA3 0.595 4.555 3.960 0.000 0.000 0.299 200 G C -0.783 174.125 174.900 0.013 0.000 1.274 200 G CA 0.274 45.378 45.100 0.006 0.000 0.853 200 G HN 1.688 nan 8.290 nan 0.000 0.493 201 T N -2.177 112.386 114.554 0.015 0.000 2.937 201 T HA 0.641 4.991 4.350 0.000 0.000 0.297 201 T C -0.927 173.792 174.700 0.031 0.000 0.991 201 T CA -0.592 61.527 62.100 0.032 0.000 0.990 201 T CB 1.496 70.380 68.868 0.027 0.000 0.991 201 T HN 0.906 nan 8.240 nan 0.000 0.440 202 V N 3.577 123.526 119.914 0.059 0.000 2.427 202 V HA 0.555 4.675 4.120 0.000 0.000 0.286 202 V C 0.391 176.541 176.094 0.094 0.000 1.034 202 V CA -0.598 61.727 62.300 0.042 0.000 0.893 202 V CB 1.700 33.514 31.823 -0.016 0.000 0.982 202 V HN 1.093 nan 8.190 nan 0.000 0.452 203 T N 6.902 121.489 114.554 0.054 0.000 2.758 203 T HA 0.716 5.066 4.350 0.000 0.000 0.285 203 T C -0.462 174.267 174.700 0.049 0.000 0.981 203 T CA -0.318 61.821 62.100 0.065 0.000 0.965 203 T CB 0.861 69.751 68.868 0.035 0.000 0.927 203 T HN 0.534 nan 8.240 nan 0.000 0.448 204 L N 0.357 121.630 121.223 0.082 0.000 2.327 204 L HA 0.822 5.162 4.340 0.000 0.000 0.258 204 L C -0.623 176.278 176.870 0.052 0.000 1.024 204 L CA -1.188 53.678 54.840 0.043 0.000 0.825 204 L CB 1.600 43.664 42.059 0.009 0.000 1.386 204 L HN 0.369 nan 8.230 nan 0.000 0.417 205 K N 0.659 121.072 120.400 0.022 0.000 2.221 205 K HA 0.762 5.082 4.320 0.000 0.000 0.258 205 K C -1.718 174.891 176.600 0.016 0.000 0.944 205 K CA -0.824 55.477 56.287 0.023 0.000 0.823 205 K CB 2.205 34.712 32.500 0.012 0.000 1.113 205 K HN 0.680 nan 8.250 nan 0.000 0.431 206 V N 5.403 125.335 119.914 0.030 0.000 2.409 206 V HA 0.439 4.559 4.120 0.000 0.000 0.291 206 V C -1.372 174.736 176.094 0.023 0.000 1.020 206 V CA -0.653 61.662 62.300 0.024 0.000 0.848 206 V CB 1.400 33.252 31.823 0.047 0.000 0.990 206 V HN 0.841 nan 8.190 nan 0.000 0.430 207 N N 4.613 123.324 118.700 0.019 0.000 2.361 207 N HA 0.493 5.233 4.740 0.000 0.000 0.302 207 N C -0.973 174.554 175.510 0.028 0.000 1.074 207 N CA -0.394 52.672 53.050 0.027 0.000 0.850 207 N CB 2.412 40.920 38.487 0.035 0.000 1.228 207 N HN 0.467 nan 8.380 nan 0.000 0.491 208 V N 2.854 122.781 119.914 0.023 0.000 2.406 208 V HA 0.200 4.320 4.120 0.000 0.000 0.272 208 V C 0.271 176.374 176.094 0.015 0.000 1.043 208 V CA -0.361 61.948 62.300 0.014 0.000 0.915 208 V CB 0.680 32.507 31.823 0.007 0.000 0.988 208 V HN 0.365 nan 8.190 nan 0.000 0.466 209 K N 4.463 124.870 120.400 0.011 0.000 2.213 209 K HA 0.425 4.745 4.320 0.000 0.000 0.270 209 K C 0.573 177.154 176.600 -0.030 0.000 1.002 209 K CA -0.609 55.673 56.287 -0.007 0.000 0.868 209 K CB 1.809 34.301 32.500 -0.013 0.000 1.093 209 K HN 0.387 nan 8.250 nan 0.000 0.454 210 K N 1.208 121.590 120.400 -0.030 0.000 2.459 210 K HA -0.021 4.299 4.320 0.000 0.000 0.193 210 K C 0.451 177.022 176.600 -0.049 0.000 1.030 210 K CA 0.406 56.674 56.287 -0.032 0.000 1.026 210 K CB 0.565 33.054 32.500 -0.019 0.000 0.809 210 K HN 0.757 nan 8.250 nan 0.000 0.504 211 E N 1.485 121.641 120.200 -0.072 0.000 2.199 211 E HA 0.328 4.679 4.350 0.000 0.000 0.265 211 E C -0.636 175.861 176.600 -0.172 0.000 0.882 211 E CA -0.774 55.568 56.400 -0.097 0.000 0.759 211 E CB 1.689 31.340 29.700 -0.082 0.000 1.148 211 E HN 0.118 nan 8.360 nan 0.000 0.412 215 P HA 0.522 nan 4.420 nan 0.000 0.275 215 P C -0.952 176.444 177.300 0.160 0.000 1.227 215 P CA -0.153 63.021 63.100 0.123 0.000 0.781 215 P CB 0.794 32.556 31.700 0.102 0.000 0.906 216 L N 4.185 125.475 121.223 0.111 0.000 2.322 216 L HA 0.572 4.912 4.340 0.000 0.000 0.269 216 L C -2.191 174.714 176.870 0.059 0.000 1.012 216 L CA -2.507 52.402 54.840 0.114 0.000 0.815 216 L CB 1.524 43.644 42.059 0.102 0.000 1.295 216 L HN 0.207 nan 8.230 nan 0.000 0.438 217 P HA 0.383 nan 4.420 nan 0.000 0.272 217 P C -1.207 176.120 177.300 0.044 0.000 1.240 217 P CA -0.251 62.879 63.100 0.051 0.000 0.791 217 P CB 0.978 32.669 31.700 -0.014 0.000 0.978 218 A N 0.867 123.743 122.820 0.093 0.000 2.602 218 A HA 0.833 5.153 4.320 0.000 0.000 0.290 218 A C -1.663 175.959 177.584 0.063 0.000 1.114 218 A CA -0.495 51.512 52.037 -0.050 0.000 0.683 218 A CB 0.965 19.854 19.000 -0.184 0.000 1.281 218 A HN 0.502 nan 8.150 nan 0.000 0.416 219 L N -2.144 119.009 121.223 -0.116 0.000 2.568 219 L HA 0.889 5.229 4.340 0.000 0.000 0.257 219 L C -0.874 176.009 176.870 0.022 0.000 1.024 219 L CA -0.634 54.199 54.840 -0.013 0.000 0.854 219 L CB 1.903 43.909 42.059 -0.088 0.000 1.460 219 L HN 0.745 nan 8.230 nan 0.000 0.409 220 K N 0.336 120.809 120.400 0.123 0.000 2.507 220 K HA 0.714 5.034 4.320 0.000 0.000 0.251 220 K C -0.646 176.014 176.600 0.100 0.000 0.943 220 K CA -0.076 56.331 56.287 0.201 0.000 0.794 220 K CB 1.825 34.543 32.500 0.363 0.000 1.188 220 K HN 1.056 nan 8.250 nan 0.000 0.428 221 T N -0.476 114.146 114.554 0.114 0.000 2.888 221 T HA 0.165 4.515 4.350 0.000 0.000 0.283 221 T C 0.885 175.648 174.700 0.105 0.000 1.013 221 T CA -0.298 61.854 62.100 0.087 0.000 0.938 221 T CB 0.665 69.584 68.868 0.085 0.000 1.298 221 T HN 0.488 nan 8.240 nan 0.000 0.580 222 D N 0.331 120.782 120.400 0.085 0.000 2.265 222 D HA -0.028 4.612 4.640 0.000 0.000 0.208 222 D C 1.914 178.271 176.300 0.096 0.000 0.977 222 D CA 2.027 56.074 54.000 0.078 0.000 0.871 222 D CB -0.109 40.726 40.800 0.058 0.000 0.925 222 D HN 0.824 nan 8.370 nan 0.000 0.485 223 T N -4.927 109.719 114.554 0.153 0.000 2.993 223 T HA 0.192 4.542 4.350 0.000 0.000 0.260 223 T C 0.178 174.871 174.700 -0.011 0.000 0.939 223 T CA -0.364 61.804 62.100 0.114 0.000 0.886 223 T CB 0.478 69.478 68.868 0.220 0.000 1.209 223 T HN -0.034 nan 8.240 nan 0.000 0.518 224 H N -0.349 118.814 119.070 0.156 0.000 2.895 224 H HA 0.722 5.278 4.556 0.000 0.000 0.373 224 H C -1.522 173.954 175.328 0.247 0.000 1.174 224 H CA -1.071 55.111 56.048 0.223 0.000 1.144 224 H CB 1.780 31.647 29.762 0.174 0.000 1.793 224 H HN 0.186 nan 8.280 nan 0.000 0.551 228 I N 1.992 122.534 120.570 -0.046 0.000 2.530 228 I HA 0.843 5.013 4.170 0.000 0.000 0.297 228 I C 0.193 176.312 176.117 0.005 0.000 1.011 228 I CA -1.014 60.276 61.300 -0.016 0.000 1.107 228 I CB 1.885 39.861 38.000 -0.040 0.000 1.285 228 I HN 1.134 nan 8.210 nan 0.000 0.436 229 A N 3.715 126.544 122.820 0.015 0.000 2.549 229 A HA 0.852 5.172 4.320 0.000 0.000 0.297 229 A C -1.107 176.486 177.584 0.015 0.000 1.061 229 A CA -0.477 51.572 52.037 0.019 0.000 0.690 229 A CB 1.874 20.893 19.000 0.032 0.000 1.287 229 A HN 0.546 nan 8.150 nan 0.000 0.402 230 S N -0.439 115.269 115.700 0.014 0.000 2.526 230 S HA 0.935 5.406 4.470 0.000 0.000 0.293 230 S C -0.241 174.373 174.600 0.024 0.000 1.092 230 S CA 0.121 58.329 58.200 0.014 0.000 0.980 230 S CB 1.769 64.971 63.200 0.003 0.000 1.048 230 S HN 2.009 nan 8.310 nan 0.000 0.483 231 A N 1.224 124.058 122.820 0.024 0.000 2.581 231 A HA 0.664 4.984 4.320 0.000 0.000 0.290 231 A C 0.303 177.903 177.584 0.026 0.000 1.119 231 A CA -0.519 51.534 52.037 0.027 0.000 0.670 231 A CB 0.464 19.479 19.000 0.026 0.000 1.280 231 A HN 0.599 nan 8.150 nan 0.000 0.425 232 E N 0.114 120.329 120.200 0.026 0.000 2.150 232 E HA -0.055 4.296 4.350 0.000 0.000 0.193 232 E C 0.790 177.403 176.600 0.022 0.000 0.985 232 E CA 1.936 58.351 56.400 0.024 0.000 0.814 232 E CB -0.145 29.569 29.700 0.023 0.000 0.752 232 E HN 0.817 nan 8.360 nan 0.000 0.466 233 T N -1.797 112.769 114.554 0.021 0.000 2.918 233 T HA 0.315 4.665 4.350 0.000 0.000 0.286 233 T C 0.925 175.638 174.700 0.021 0.000 1.026 233 T CA -0.776 61.335 62.100 0.020 0.000 1.031 233 T CB 1.883 70.762 68.868 0.018 0.000 1.046 233 T HN -0.127 nan 8.240 nan 0.000 0.479 234 L N 1.226 122.461 121.223 0.020 0.000 2.141 234 L HA 0.065 4.405 4.340 0.000 0.000 0.209 234 L C 1.681 178.566 176.870 0.024 0.000 1.094 234 L CA 1.925 56.779 54.840 0.023 0.000 0.763 234 L CB -1.064 41.008 42.059 0.021 0.000 0.908 234 L HN 0.800 nan 8.230 nan 0.000 0.437 235 D N -0.125 120.288 120.400 0.021 0.000 2.104 235 D HA -0.212 4.428 4.640 0.000 0.000 0.194 235 D C 2.195 178.508 176.300 0.022 0.000 0.994 235 D CA 1.676 55.688 54.000 0.021 0.000 0.830 235 D CB -0.260 40.551 40.800 0.017 0.000 0.959 235 D HN 0.485 nan 8.370 nan 0.000 0.452 236 A N 0.502 123.335 122.820 0.022 0.000 1.930 236 A HA 0.177 4.497 4.320 0.000 0.000 0.215 236 A C 2.222 179.821 177.584 0.026 0.000 1.176 236 A CA 1.584 53.634 52.037 0.022 0.000 0.632 236 A CB -0.724 18.289 19.000 0.021 0.000 0.819 236 A HN 0.225 nan 8.150 nan 0.000 0.445 237 A N 0.040 122.877 122.820 0.028 0.000 1.898 237 A HA 0.206 4.526 4.320 0.000 0.000 0.216 237 A C 2.481 180.090 177.584 0.042 0.000 1.181 237 A CA 1.895 53.952 52.037 0.032 0.000 0.620 237 A CB -0.967 18.051 19.000 0.029 0.000 0.819 237 A HN 0.969 nan 8.150 nan 0.000 0.442 238 A N -0.452 122.394 122.820 0.045 0.000 1.883 238 A HA -0.047 4.273 4.320 0.000 0.000 0.217 238 A C 2.249 179.869 177.584 0.061 0.000 1.186 238 A CA 1.923 53.996 52.037 0.061 0.000 0.624 238 A CB -1.036 17.995 19.000 0.051 0.000 0.822 238 A HN 0.390 nan 8.150 nan 0.000 0.444 239 V N -0.279 119.658 119.914 0.038 0.000 2.295 239 V HA -0.284 3.836 4.120 0.000 0.000 0.246 239 V C 2.775 178.880 176.094 0.018 0.000 1.049 239 V CA 2.436 64.750 62.300 0.023 0.000 1.024 239 V CB -0.748 31.084 31.823 0.015 0.000 0.648 239 V HN 0.691 nan 8.190 nan 0.000 0.447 240 Q N 0.431 120.247 119.800 0.026 0.000 2.050 240 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 240 Q C 2.162 178.182 176.000 0.033 0.000 0.980 240 Q CA 2.218 58.037 55.803 0.026 0.000 0.840 240 Q CB -0.735 28.021 28.738 0.030 0.000 0.898 240 Q HN 0.591 nan 8.270 nan 0.000 0.424 241 A N -0.829 122.022 122.820 0.051 0.000 1.940 241 A HA -0.214 4.106 4.320 0.000 0.000 0.219 241 A C 2.273 179.901 177.584 0.073 0.000 1.176 241 A CA 2.118 54.202 52.037 0.079 0.000 0.631 241 A CB -1.021 18.047 19.000 0.113 0.000 0.814 241 A HN 0.503 nan 8.150 nan 0.000 0.446 242 T N -0.189 114.379 114.554 0.023 0.000 2.770 242 T HA -0.087 4.263 4.350 0.000 0.000 0.263 242 T C 1.938 176.522 174.700 -0.194 0.000 1.039 242 T CA 1.450 63.436 62.100 -0.189 0.000 1.142 242 T CB -0.171 68.613 68.868 -0.141 0.000 0.868 242 T HN 0.493 nan 8.240 nan 0.000 0.435 243 K N 0.978 121.331 120.400 -0.079 0.000 2.103 243 K HA -0.026 4.294 4.320 0.000 0.000 0.207 243 K C 0.990 177.590 176.600 0.000 0.000 1.048 243 K CA 0.612 56.873 56.287 -0.044 0.000 0.930 243 K CB -0.267 32.226 32.500 -0.012 0.000 0.716 243 K HN 0.248 nan 8.250 nan 0.000 0.444 247 T N -1.989 112.602 114.554 0.061 0.000 2.821 247 T HA -0.082 4.268 4.350 0.000 0.000 0.267 247 T C 1.728 176.524 174.700 0.161 0.000 1.046 247 T CA 1.854 64.005 62.100 0.085 0.000 1.139 247 T CB -0.544 68.376 68.868 0.087 0.000 0.871 247 T HN 0.663 nan 8.240 nan 0.000 0.454 248 F N 2.223 122.223 119.950 0.083 0.000 2.069 248 F HA 0.066 4.593 4.527 0.000 0.000 0.298 248 F C 1.966 177.837 175.800 0.119 0.000 1.113 248 F CA 0.677 58.756 58.000 0.132 0.000 1.214 248 F CB -1.069 38.060 39.000 0.216 0.000 0.978 248 F HN 0.151 nan 8.300 nan 0.000 0.474 249 L N 0.827 121.966 121.223 -0.140 0.000 1.989 249 L HA -0.093 4.247 4.340 0.000 0.000 0.211 249 L C 2.558 179.314 176.870 -0.190 0.000 1.071 249 L CA 2.264 56.949 54.840 -0.259 0.000 0.749 249 L CB -1.633 40.344 42.059 -0.135 0.000 0.890 249 L HN 0.231 nan 8.230 nan 0.000 0.431 250 A N -0.536 122.227 122.820 -0.094 0.000 1.851 250 A HA -0.266 4.054 4.320 0.000 0.000 0.216 250 A C 2.097 179.647 177.584 -0.057 0.000 1.195 250 A CA 2.002 53.999 52.037 -0.068 0.000 0.622 250 A CB -0.988 17.990 19.000 -0.036 0.000 0.831 250 A HN 0.572 nan 8.150 nan 0.000 0.444 251 N N -0.770 117.918 118.700 -0.020 0.000 2.037 251 N HA -0.176 4.564 4.740 0.000 0.000 0.196 251 N C 1.934 177.428 175.510 -0.027 0.000 1.034 251 N CA 2.113 55.166 53.050 0.006 0.000 0.861 251 N CB -0.451 38.086 38.487 0.082 0.000 1.039 251 N HN 0.458 nan 8.380 nan 0.000 0.427 252 R N 0.480 120.922 120.500 -0.096 0.000 2.317 252 R HA 0.129 4.469 4.340 0.000 0.000 0.208 252 R C 0.403 176.627 176.300 -0.126 0.000 0.914 252 R CA 0.855 56.886 56.100 -0.114 0.000 1.060 252 R CB -1.147 29.027 30.300 -0.211 0.000 1.015 252 R HN 0.581 nan 8.270 nan 0.000 0.498 253 T N -5.154 109.322 114.554 -0.130 0.000 2.907 253 T HA 0.703 5.053 4.350 0.000 0.000 0.290 253 T C 1.208 175.862 174.700 -0.076 0.000 1.066 253 T CA -0.234 61.803 62.100 -0.105 0.000 1.012 253 T CB 1.712 70.500 68.868 -0.133 0.000 1.184 253 T HN 0.044 nan 8.240 nan 0.000 0.522 254 A N 0.425 123.206 122.820 -0.065 0.000 2.216 254 A HA 0.292 4.612 4.320 0.000 0.000 0.214 254 A C 1.117 178.667 177.584 -0.056 0.000 1.160 254 A CA 0.238 52.244 52.037 -0.052 0.000 0.725 254 A CB -1.030 17.944 19.000 -0.044 0.000 0.784 254 A HN 0.756 nan 8.150 nan 0.000 0.472 255 L N 1.543 122.722 121.223 -0.073 0.000 2.456 255 L HA 0.116 4.456 4.340 0.000 0.000 0.272 255 L C 1.114 177.947 176.870 -0.063 0.000 1.189 255 L CA -0.313 54.482 54.840 -0.075 0.000 0.846 255 L CB 0.736 42.734 42.059 -0.101 0.000 1.111 255 L HN 0.455 nan 8.230 nan 0.000 0.475 256 S N 2.068 117.735 115.700 -0.054 0.000 2.614 256 S HA 0.123 4.593 4.470 0.000 0.000 0.265 256 S C 0.940 175.509 174.600 -0.052 0.000 1.303 256 S CA -0.704 57.469 58.200 -0.046 0.000 1.000 256 S CB 1.220 64.397 63.200 -0.038 0.000 0.935 256 S HN 0.540 nan 8.310 nan 0.000 0.551 257 I N 1.114 121.659 120.570 -0.043 0.000 2.335 257 I HA -0.097 4.073 4.170 0.000 0.000 0.251 257 I C 2.033 178.118 176.117 -0.052 0.000 1.129 257 I CA 1.626 62.899 61.300 -0.045 0.000 1.402 257 I CB -0.719 37.262 38.000 -0.032 0.000 1.069 257 I HN 0.800 nan 8.210 nan 0.000 0.424 258 E N 0.244 120.416 120.200 -0.046 0.000 2.072 258 E HA -0.168 4.182 4.350 0.000 0.000 0.190 258 E C 2.136 178.702 176.600 -0.056 0.000 0.982 258 E CA 1.255 57.627 56.400 -0.046 0.000 0.803 258 E CB -0.221 29.457 29.700 -0.037 0.000 0.755 258 E HN 0.535 nan 8.360 nan 0.000 0.453 259 E N 0.383 120.548 120.200 -0.059 0.000 2.072 259 E HA -0.162 4.188 4.350 0.000 0.000 0.191 259 E C 2.067 178.612 176.600 -0.092 0.000 0.985 259 E CA 0.903 57.261 56.400 -0.070 0.000 0.801 259 E CB -0.157 29.503 29.700 -0.067 0.000 0.750 259 E HN 0.266 nan 8.360 nan 0.000 0.452 260 A N 1.788 124.551 122.820 -0.096 0.000 1.883 260 A HA -0.066 4.254 4.320 0.000 0.000 0.217 260 A C 1.700 179.212 177.584 -0.121 0.000 1.186 260 A CA 1.378 53.344 52.037 -0.118 0.000 0.624 260 A CB -1.250 17.686 19.000 -0.107 0.000 0.822 260 A HN 0.301 nan 8.150 nan 0.000 0.444 264 L N -0.369 120.802 121.223 -0.087 0.000 2.056 264 L HA -0.075 4.265 4.340 0.000 0.000 0.207 264 L C 2.322 179.271 176.870 0.132 0.000 1.078 264 L CA 1.715 56.580 54.840 0.043 0.000 0.749 264 L CB -0.585 41.374 42.059 -0.167 0.000 0.901 264 L HN 0.386 nan 8.230 nan 0.000 0.433 265 S N -0.307 115.411 115.700 0.030 0.000 2.423 265 S HA -0.078 4.392 4.470 0.000 0.000 0.231 265 S C 1.784 176.393 174.600 0.016 0.000 1.014 265 S CA 1.254 59.476 58.200 0.036 0.000 0.965 265 S CB -0.088 63.111 63.200 -0.002 0.000 0.785 265 S HN 0.547 nan 8.310 nan 0.000 0.495 266 G N -0.744 108.046 108.800 -0.017 0.000 2.656 266 G HA2 0.421 4.381 3.960 0.000 0.000 0.211 266 G HA3 0.421 4.381 3.960 0.000 0.000 0.211 266 G C 1.027 175.911 174.900 -0.027 0.000 1.137 266 G CA 0.624 45.708 45.100 -0.028 0.000 0.802 266 G HN 0.566 nan 8.290 nan 0.000 0.527 267 A N -0.607 122.181 122.820 -0.054 0.000 2.474 267 A HA 0.632 4.952 4.320 0.000 0.000 0.221 267 A C 1.248 178.848 177.584 0.025 0.000 1.298 267 A CA 0.816 52.819 52.037 -0.058 0.000 1.008 267 A CB 0.292 19.070 19.000 -0.369 0.000 1.217 267 A HN 0.532 nan 8.150 nan 0.000 0.553 268 G N -0.366 108.476 108.800 0.070 0.000 2.488 268 G HA2 0.525 4.485 3.960 0.000 0.000 0.318 268 G HA3 0.525 4.485 3.960 0.000 0.000 0.318 268 G C -1.384 173.367 174.900 -0.249 0.000 1.188 268 G CA -0.249 44.897 45.100 0.078 0.000 0.944 268 G HN 0.100 nan 8.290 nan 0.000 0.495 269 D N -0.034 119.900 120.400 -0.776 0.000 2.757 269 D HA 0.231 4.871 4.640 0.000 0.000 0.249 269 D C -1.010 174.406 176.300 -1.474 0.000 1.168 269 D CA -0.393 53.021 54.000 -0.976 0.000 0.870 269 D CB 2.837 43.077 40.800 -0.933 0.000 1.411 269 D HN 0.171 nan 8.370 nan 0.000 0.525 270 L N 3.325 123.957 121.223 -0.984 0.000 2.281 270 L HA 0.308 4.648 4.340 0.000 0.000 0.285 270 L C -1.468 175.069 176.870 -0.555 0.000 1.074 270 L CA 0.070 54.563 54.840 -0.579 0.000 0.817 270 L CB -0.001 41.999 42.059 -0.098 0.000 1.168 270 L HN 0.219 nan 8.230 nan 0.000 0.434 271 Y N 3.281 123.501 120.300 -0.133 0.000 2.549 271 Y HA 0.638 5.188 4.550 -0.000 0.000 0.339 271 Y C -0.162 175.708 175.900 -0.051 0.000 1.053 271 Y CA -1.117 56.927 58.100 -0.093 0.000 1.105 271 Y CB 1.820 40.210 38.460 -0.116 0.000 1.258 271 Y HN 0.243 nan 8.280 nan 0.000 0.478 272 V N 1.369 121.373 119.914 0.150 0.000 2.427 272 V HA 0.265 4.385 4.120 0.000 0.000 0.286 272 V C 0.209 176.328 176.094 0.041 0.000 1.034 272 V CA -0.181 62.161 62.300 0.070 0.000 0.893 272 V CB 1.333 33.185 31.823 0.048 0.000 0.982 272 V HN 0.980 nan 8.190 nan 0.000 0.452 273 S N 2.906 118.620 115.700 0.024 0.000 2.355 273 S HA 0.087 4.557 4.470 0.000 0.000 0.216 273 S C 0.310 174.910 174.600 -0.001 0.000 1.037 273 S CA 0.448 58.648 58.200 -0.000 0.000 0.955 273 S CB 0.150 63.345 63.200 -0.008 0.000 0.877 273 S HN 0.961 nan 8.310 nan 0.000 0.488 274 Q N -0.094 119.709 119.800 0.005 0.000 2.386 274 Q HA 0.506 4.846 4.340 0.000 0.000 0.274 274 Q C -0.702 175.305 176.000 0.011 0.000 1.011 274 Q CA -0.565 55.242 55.803 0.007 0.000 0.867 274 Q CB 0.679 29.422 28.738 0.009 0.000 1.409 274 Q HN 0.375 nan 8.270 nan 0.000 0.395 275 I N -0.456 120.121 120.570 0.012 0.000 3.877 275 I HA 0.376 4.546 4.170 0.000 0.000 0.332 275 I C 0.190 176.317 176.117 0.017 0.000 1.525 275 I CA -0.295 61.014 61.300 0.015 0.000 1.146 275 I CB 0.754 38.763 38.000 0.014 0.000 1.137 275 I HN 0.517 nan 8.210 nan 0.000 0.424 276 V N -3.400 116.526 119.914 0.018 0.000 3.502 276 V HA 0.419 4.539 4.120 0.000 0.000 0.288 276 V C 0.551 176.662 176.094 0.029 0.000 1.461 276 V CA -0.093 62.221 62.300 0.024 0.000 1.029 276 V CB -0.545 31.293 31.823 0.025 0.000 0.843 276 V HN 0.287 nan 8.190 nan 0.000 0.438 277 N N 1.939 120.654 118.700 0.026 0.000 2.447 277 N HA 0.438 5.178 4.740 0.000 0.000 0.271 277 N C -1.902 173.625 175.510 0.028 0.000 1.226 277 N CA -1.684 51.383 53.050 0.028 0.000 0.980 277 N CB 0.703 39.202 38.487 0.020 0.000 1.206 277 N HN 0.015 nan 8.380 nan 0.000 0.558 278 P HA -0.008 nan 4.420 nan 0.000 0.218 278 P C -0.093 177.226 177.300 0.031 0.000 1.148 278 P CA 1.243 64.363 63.100 0.032 0.000 0.822 278 P CB 0.382 32.104 31.700 0.037 0.000 0.784 279 L N -0.789 120.452 121.223 0.030 0.000 2.334 279 L HA 0.338 4.678 4.340 0.000 0.000 0.273 279 L C 0.547 177.429 176.870 0.020 0.000 1.013 279 L CA -1.052 53.804 54.840 0.027 0.000 0.816 279 L CB 1.843 43.920 42.059 0.031 0.000 1.278 279 L HN -0.206 nan 8.230 nan 0.000 0.431 280 K N 1.073 121.484 120.400 0.020 0.000 2.118 280 K HA 0.542 4.862 4.320 0.000 0.000 0.264 280 K C -0.678 175.930 176.600 0.015 0.000 1.000 280 K CA -0.524 55.773 56.287 0.017 0.000 0.929 280 K CB 1.488 33.999 32.500 0.019 0.000 1.021 280 K HN 0.481 nan 8.250 nan 0.000 0.463 281 T N 0.770 115.331 114.554 0.012 0.000 2.881 281 T HA 0.572 4.922 4.350 0.000 0.000 0.290 281 T C -1.138 173.573 174.700 0.018 0.000 1.000 281 T CA -0.743 61.362 62.100 0.009 0.000 0.978 281 T CB 1.701 70.565 68.868 -0.007 0.000 0.997 281 T HN 0.680 nan 8.240 nan 0.000 0.443 282 A N 3.159 125.995 122.820 0.027 0.000 2.469 282 A HA 0.956 5.276 4.320 0.000 0.000 0.299 282 A C -0.726 176.888 177.584 0.050 0.000 1.098 282 A CA -1.158 50.906 52.037 0.044 0.000 0.737 282 A CB 1.488 20.520 19.000 0.053 0.000 1.312 282 A HN 0.894 nan 8.150 nan 0.000 0.414 283 R N 0.202 120.744 120.500 0.070 0.000 2.686 283 R HA 0.707 5.047 4.340 0.000 0.000 0.283 283 R C -1.966 174.388 176.300 0.091 0.000 0.978 283 R CA -0.497 55.647 56.100 0.072 0.000 0.897 283 R CB 1.456 31.779 30.300 0.038 0.000 1.192 283 R HN 0.485 nan 8.270 nan 0.000 0.457 284 F N 1.503 121.453 119.950 -0.000 0.000 2.420 284 F HA 0.463 4.991 4.527 0.000 0.000 0.342 284 F C -0.432 175.389 175.800 0.036 0.000 1.113 284 F CA -0.167 57.831 58.000 -0.004 0.000 1.059 284 F CB 2.076 41.080 39.000 0.006 0.000 1.128 284 F HN 0.639 nan 8.300 nan 0.000 0.475 285 S N 6.652 122.151 115.700 -0.336 0.000 2.561 285 S HA 0.742 5.212 4.470 0.000 0.000 0.303 285 S C -1.808 172.892 174.600 0.167 0.000 1.110 285 S CA -0.573 57.648 58.200 0.035 0.000 1.034 285 S CB 0.975 64.242 63.200 0.112 0.000 1.010 285 S HN 0.662 nan 8.310 nan 0.000 0.482 286 L N 4.696 126.202 121.223 0.471 0.000 2.410 286 L HA 0.821 5.161 4.340 0.000 0.000 0.270 286 L C 0.078 177.279 176.870 0.552 0.000 0.983 286 L CA -0.267 54.881 54.840 0.513 0.000 0.822 286 L CB 1.534 43.873 42.059 0.466 0.000 1.285 286 L HN 0.815 nan 8.230 nan 0.000 0.409 287 A N 4.722 127.762 122.820 0.366 0.000 2.561 287 A HA 0.184 4.504 4.320 0.000 0.000 0.234 287 A C 1.153 178.880 177.584 0.238 0.000 1.055 287 A CA 0.189 52.186 52.037 -0.066 0.000 0.756 287 A CB -0.037 18.869 19.000 -0.157 0.000 0.986 287 A HN 0.956 nan 8.150 nan 0.000 0.505 288 L N 1.662 122.984 121.223 0.166 0.000 2.131 288 L HA -0.196 4.144 4.340 0.000 0.000 0.210 288 L C 2.501 179.487 176.870 0.193 0.000 1.092 288 L CA 1.621 56.649 54.840 0.313 0.000 0.759 288 L CB -0.676 41.477 42.059 0.157 0.000 0.903 288 L HN 1.041 nan 8.230 nan 0.000 0.435 289 H N 0.153 119.174 119.070 -0.081 0.000 2.330 289 H HA -0.296 4.260 4.556 0.000 0.000 0.290 289 H C 2.161 177.368 175.328 -0.202 0.000 1.111 289 H CA 2.680 58.598 56.048 -0.217 0.000 1.226 289 H CB -0.150 29.346 29.762 -0.442 0.000 1.355 289 H HN 0.316 nan 8.280 nan 0.000 0.485 290 Y N -0.440 119.729 120.300 -0.217 0.000 2.220 290 Y HA -0.108 4.442 4.550 0.000 0.000 0.291 290 Y C 2.675 178.391 175.900 -0.308 0.000 1.129 290 Y CA 0.983 58.874 58.100 -0.349 0.000 1.161 290 Y CB -0.889 37.396 38.460 -0.291 0.000 0.997 290 Y HN 0.121 nan 8.280 nan 0.000 0.522 291 F N 0.526 120.495 119.950 0.031 0.000 2.161 291 F HA -0.194 4.333 4.527 0.000 0.000 0.300 291 F C 2.210 177.968 175.800 -0.071 0.000 1.089 291 F CA 1.378 59.358 58.000 -0.035 0.000 1.282 291 F CB -0.338 38.641 39.000 -0.035 0.000 1.010 291 F HN 0.048 nan 8.300 nan 0.000 0.485 292 E N 0.476 120.729 120.200 0.088 0.000 2.046 292 E HA -0.144 4.206 4.350 0.000 0.000 0.190 292 E C 2.095 178.667 176.600 -0.047 0.000 0.982 292 E CA 0.870 57.278 56.400 0.014 0.000 0.800 292 E CB -0.498 29.202 29.700 0.001 0.000 0.756 292 E HN 0.396 nan 8.360 nan 0.000 0.449 293 K N 0.482 120.801 120.400 -0.134 0.000 2.152 293 K HA -0.063 4.257 4.320 0.000 0.000 0.206 293 K C 1.843 178.397 176.600 -0.077 0.000 1.048 293 K CA 0.741 56.948 56.287 -0.133 0.000 0.933 293 K CB -0.082 32.282 32.500 -0.226 0.000 0.721 293 K HN 0.077 nan 8.250 nan 0.000 0.447 294 L N -0.131 121.051 121.223 -0.069 0.000 2.629 294 L HA 0.151 4.491 4.340 0.000 0.000 0.230 294 L C 0.728 177.577 176.870 -0.035 0.000 1.151 294 L CA -0.053 54.749 54.840 -0.062 0.000 0.924 294 L CB 0.249 42.248 42.059 -0.099 0.000 1.137 294 L HN 0.314 nan 8.230 nan 0.000 0.457 295 G N 1.038 109.827 108.800 -0.018 0.000 2.221 295 G HA2 -0.262 3.698 3.960 0.000 0.000 0.265 295 G HA3 -0.262 3.698 3.960 0.000 0.000 0.265 295 G C -0.065 174.838 174.900 0.006 0.000 1.041 295 G CA 0.486 45.582 45.100 -0.007 0.000 0.807 295 G HN 0.227 nan 8.290 nan 0.000 0.502 296 V N 0.634 120.568 119.914 0.034 0.000 2.384 296 V HA 0.781 4.901 4.120 0.000 0.000 0.287 296 V C -0.338 175.777 176.094 0.035 0.000 1.020 296 V CA 0.137 62.463 62.300 0.042 0.000 0.850 296 V CB 1.591 33.450 31.823 0.061 0.000 0.987 296 V HN 0.627 nan 8.190 nan 0.000 0.436 297 D N 0.000 120.408 120.400 0.014 0.000 6.856 297 D HA 0.000 4.640 4.640 0.000 0.000 0.175 297 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 297 D CB 0.000 40.803 40.800 0.006 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683